7-chloro-8-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25567
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C21H20ClNO3/c1-12(2)11-26-15-6-4-5-14(9-15)19-10-17(21(24)25)16-7-8-18(22)13(3)20(16)23-19/h4-10,12H,11H2,1-3H3,(H,24,25)
• InChIKey: RMXDIEJWLCTIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(3-isobutoxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422133
• PubChem SID: 160988874
• PubChem CID: 25218914

CALCULATED PROPERTIES

• Acid pKa: 3.57972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.109583
• LogD (pH = 7.4): 2.675246
• Log P: 6.025657
• Molar Refractivity: 102.0531 cm^3
• Polarizability: 41.911976 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false