Molecule ID: 3965

IUPAC Name: 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid

Description: The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-).

SMILES: CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1

SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N]

InChI: InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 2.4