Molecule ID: 119387

IUPAC Name: 4-nitrooxybutyl 2-(3-fluoro-4-phenylphenyl)propanoate

Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.

SMILES: CC(C(=O)OCCCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1

SELFIES: [C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]

InChI: InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3

Molecular Properties:
- Polar Surface Area: 81.4 Ų
- LogP: 5.5