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Ketoprofen

Athanor · official

C16H14O3 · 254.28 g/mol

IUPAC name: 2-(3-benzoylphenyl)propanoic acid

Also called Orudis, NSAID

Drugs
Open in Athanor
The structure of Ketoprofen
Drawn from its SMILES with RDKit
Acute toxicityHarmful or irritantDangerToxic if swallowed · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
2-(3-benzoylphenyl)propanoic acid
Synonyms
Orudis, NSAID, 2-(3-Benzoylphenyl)propanoic acid
+ 36 more

2-(3-Benzoylphenyl)propionic acid, Capisten, Actron, Oruvail, Alrheumat, Ketoprofene, Aneol, m-Benzoylhydratropic acid, 3-Benzoylhydratropic acid, Iso-K, Ketoprofeno, Orudis KT, RP-19583, Sector, Ketoprofenum, Ketorin, (rs)-ketoprofen, Actron ketoprofen, DTXSID6020771, 3-BENZOYL-ALPHA-METHYLBENZENEACETIC ACID, Benzeneacetic acid, 3-benzoyl-alpha-methyl-, Hydratropic acid, m-benzoyl-, NSC-758144, 19583RP, NEXCEDE, CHEBI:6128, IDEA-033, 90Y4QC304K, 2-[3-Benzoylphenyl]propionic acid, R.P. 19,583, RU-4733, DTXCID40771, R.P. 19583, (2RS)-2-(3-Benzoylphenyl)propanoic acid, Benzoylhydratropic Acid, RP19583

Molecular formula
C16H14O3
Empirical formula
C16H14O3
Molecular weight
254.28 g/mol
Exact mass
254.09429
CAS number
22071-15-4
PubChem CID
3825
Canonical SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Isomeric SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
InChIKey
DKYWVDODHFEZIM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
19
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.12
H-bond donors
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
4
TPSA (Ų)
54.4
Formal charge
0
XLogP3
3.1 PubChem
Complexity
331 PubChem
Stereocenters
0 defined, 1 undefinedCIP: C2: undefined
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C75.58%
  • H5.55%
  • O18.88%

Isotope pattern

100%254.09418%255.0982.1%256.100257.103

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
3.11 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.58 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.15 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 254.28
  • log P ≤ 5 (Crippen): 3.11
  • H-bond donors ≤ 5: 1
  • 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

Danger

Most widely reported: 672 company reports to ECHA. Source [1].

  • Acute toxicity
  • Harmful or irritant
  • H301Toxic if swallowed (99.7% of reports)
  • H315Causes skin irritation (14.7% of reports)
  • H319Causes serious eye irritation (14.7% of reports)
  • H335May cause respiratory irritation (14.6% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.1% (1 of 672) of reports.
  • [1] European Chemicals Agency (ECHA) · 672 reports · DangerH301, H315, H319, H335

Safety data sheets on the supplier’s page: Smolecule, Protheragen, MP Biomedicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.