(2E)-3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)-N-(2-methoxyphenyl)but-2-enamide

• ChemBase ID: 291478
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: C/C(=C\C(=O)Nc1ccccc1OC)/c1c(O)c2cccc(OC)c2nc1C
• Canonical SMILES: COc1ccccc1NC(=O)/C=C(/c1c(C)nc2c(c1O)cccc2OC)\C
• InChI: InChI=1S/C22H22N2O4/c1-13(12-19(25)24-16-9-5-6-10-17(16)27-3)20-14(2)23-21-15(22(20)26)8-7-11-18(21)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)/b13-12+
• InChIKey: DRIRBMCODRUJKT-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)-N-(2-methoxyphenyl)but-2-enamide
• IUPAC Traditional name: (2E)-3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)-N-(2-methoxyphenyl)but-2-enamide
• Synonyms: (E)-3-(4-Hydroxy-8-methoxy-2-methylquinolin-3-yl)-N-(2-methoxyphenyl)but-2-enamide

Database IDs

• CAS Number: 1072944-93-4
• MDL Number: MFCD11504952
• PubChem SID: 180677009
• PubChem CID: 46739160

CALCULATED PROPERTIES

• Acid pKa: 10.311174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5398157
• LogD (pH = 7.4): 3.539375
• Log P: 3.5398998
• Molar Refractivity: 109.0393 cm^3
• Polarizability: 42.34172 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%