7-chloro-8-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25581
• Molecular Formular: C21H20ClNO2
• Molecular Mass: 353.842
• Monoisotopic Mass: 353.11825657
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C21H20ClNO2/c1-12(2)10-14-4-6-15(7-5-14)19-11-17(21(24)25)16-8-9-18(22)13(3)20(16)23-19/h4-9,11-12H,10H2,1-3H3,(H,24,25)
• InChIKey: WNTFRNGODURECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(4-isobutylphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422147
• PubChem SID: 160988888
• PubChem CID: 25218919

CALCULATED PROPERTIES

• Acid pKa: 3.5803564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.712691
• LogD (pH = 7.4): 3.2782505
• Log P: 6.628603
• Molar Refractivity: 100.6375 cm^3
• Polarizability: 41.182663 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false