6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 3156
• Molecular Formular: C23H16FNO2
• Molecular Mass: 357.3770432
• Monoisotopic Mass: 357.11650698
• SMILES: Cc1c(nc2ccc(F)cc2c1C(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)
• InChIKey: WYKKHJQZENLZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: @brequinar analog
• Synonyms: Brequinar Analog

Database IDs

• PubChem SID: 160966600; 46504649
• PubChem CID: 1543

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3835602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0167375
• LogD (pH = 7.4): 2.7166536
• Log P: 6.124908
• Molar Refractivity: 102.3935 cm^3
• Polarizability: 42.68193 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.89
• LOG S: -5.89
• Solubility (Water): 4.64e-04 g/l

DETAILS

DrugBank - DB03480

Drug information: experimental