Molecule ID: 15250

IUPAC Name: 2-[4-(2-methylpropyl)phenyl]acetic acid

Description: The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid.

SMILES: CC(C)Cc1ccc(CC(=O)O)cc1

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

InChI: InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.1