Flavone
Athanor · official
C15H10O2 · 222.24 g/mol
IUPAC name: 2-phenylchromen-4-one
Also called 2-phenylchromone, 2-phenyl-4H-chromen-4-one
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- 2-phenylchromen-4-one
- Synonyms
- 2-phenylchromone, 2-phenyl-4H-chromen-4-one, 2-Phenyl-4H-chromen-4-one
+ 37 more
2-Phenylchromone, 2-Phenyl-4-chromone, Asmacoril, 2-Phenyl-4H-1-benzopyran-4-one, Chromocor, Cromaril, 2-phenylchromen-4-one, Phenylchromone, 2-Phenyl-4-benzopyron, Cromarile, 2-Phenyl-gamma-benzopyrone, Flavon, 2-Phenylbenzopyran-4-one, 2-Phenyl-4H-benzopyran-4-one, DTXSID2022048, NSC-19028, 2-phenyl-1,4-benzopyrone, S2V45N7G3B, DTXCID602048, CHEBI:42491, RefChem:140659, CHEBI:24043, 208-383-8, 4H-1-Benzopyran-4-one, 2-phenyl-, MFCD00006825, 2-Phenyl-.gamma.-benzopyrone, 2-Phenylchrome, NSC 19028, NSC19028, MLS002638647, CHEMBL275638, NCGC00090962-05, 2-Phenyl-4H-chromen-4-on, CAS-525-82-6, FLN, SMR000112315, Flavone (VAN)
- Molecular formula
- C15H10O2
- Empirical formula
- C15H10O2
- Molecular weight
- 222.24 g/mol
- Exact mass
- 222.06808
- CAS number
- 525-82-6
- PubChem CID
- 10680
- Canonical SMILES
- C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
- Isomeric SMILES
- C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
- InChI
- InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
- InChIKey
- VHBFFQKBGNRLFZ-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 17
- Rings
- 3
- Aromatic rings
- 3
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- TPSA (Ų)
- 30.2 computed here · PubChem 26.3
- Formal charge
- 0
- XLogP3
- 3.6 PubChem
- Complexity
- 326 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C81.07%
- H4.54%
- O14.40%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 3.46 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -4.03 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 222.24
- log P ≤ 5 (Crippen): 3.46
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 2
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 39 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation
- H319Causes serious eye irritation
- H335May cause respiratory irritation
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Safety data sheets on the supplier’s page: Specs, Biosynth, Mcule.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3) · Human Metabolome Database (HMDB) (JEOL · 300 MHz · CDCl3) · SpectraBase (Varian A-60D)
- 13C NMRSpectraBase
- 17O NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3)
- GC-MSHuman Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive) · MassBank of North America (MoNA) (GC-MS) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center
- MS-MSHuman Metabolome Database (HMDB) (Quattro_QQQ · Negative) · Human Metabolome Database (HMDB) (Quattro_QQQ · Negative) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Negative)
- LC-MSMassBank Europe (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Bruker MicrOTOF-Q · LC-ESI-QTOF · POSITIVE) · MassBank Europe (LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof · LC-ESI-QTOF · POSITIVE) · MassBank Europe (LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof · LC-ESI-QTOF · POSITIVE) · MassBank Europe (LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof · LC-ESI-QTOF · POSITIVE) · MassBank Europe (LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank Europe (waters xevo g2 TOF · ESI-TOF · POSITIVE) · MassBank Europe (waters xevo g2 TOF · ESI-TOF · POSITIVE)
- UV-VISSpectraBase
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Film (MeCl2) (DuraSamplIR II))
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase (FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.