6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 3193
• Molecular Formular: C23H15F2NO2
• Molecular Mass: 375.3675064
• Monoisotopic Mass: 375.10708517
• SMILES: Cc1c(nc2ccc(F)cc2c1C(=O)O)c1ccc(cc1)c1ccccc1F
• Canonical SMILES: Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C
• InChI: InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
• InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
• Synonyms: 6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid

Database IDs

• PubChem SID: 46504783; 160966637
• PubChem CID: 57030

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8593519
• Log P: 6.2676096
• Molar Refractivity: 102.6099 cm^3
• Polarizability: 42.25529 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 3.3832228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1594267

ALOGPS 2.1

• Log P: 5.05
• LOG S: -5.84
• Solubility (Water): 5.39e-04 g/l

DETAILS

DrugBank - DB03523

Drug information: experimental