2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25363
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2ccc(cc2c(c1)C(=O)O)C)OC
• InChI: InChI=1S/C19H17NO4/c1-11-4-6-16-13(8-11)14(19(21)22)10-17(20-16)15-9-12(23-2)5-7-18(15)24-3/h4-10H,1-3H3,(H,21,22)
• InChIKey: RRSNSXSYRRRCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2,5-Dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03233439
• PubChem SID: 160988670
• PubChem CID: 841838

CALCULATED PROPERTIES

• Acid pKa: 3.574767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0979996
• LogD (pH = 7.4): 0.6672887
• Log P: 4.019638
• Molar Refractivity: 89.9673 cm^3
• Polarizability: 37.045235 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false