2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 24670
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C18H15NO3/c1-11-3-8-16-14(9-11)15(18(20)21)10-17(19-16)12-4-6-13(22-2)7-5-12/h3-10H,1-2H3,(H,20,21)
• InChIKey: KFYRNTCJRHILBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Methoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01825281
• PubChem SID: 160987977
• PubChem CID: 743105

CALCULATED PROPERTIES

• Acid pKa: 3.5905333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2571194
• LogD (pH = 7.4): 0.8255204
• Log P: 4.177309
• Molar Refractivity: 83.5041 cm^3
• Polarizability: 34.550705 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds