7-chloro-2-(2-methoxyphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25545
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C18H14ClNO3/c1-10-14(19)8-7-11-13(18(21)22)9-15(20-17(10)11)12-5-3-4-6-16(12)23-2/h3-9H,1-2H3,(H,21,22)
• InChIKey: OOUWSZYSLOCIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(2-methoxyphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-(2-methoxyphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(2-methoxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422111
• PubChem SID: 160988852
• PubChem CID: 3531581

CALCULATED PROPERTIES

• Acid pKa: 3.5776036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8641222
• LogD (pH = 7.4): 1.430534
• Log P: 4.781354
• Molar Refractivity: 88.3089 cm^3
• Polarizability: 36.381435 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