3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 190770
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: c1(c(=O)c2c([nH]c1C)cccc2)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1c(C)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H17NO3/c1-13-19(20(23)16-5-3-4-6-17(16)21-13)18(22)12-9-14-7-10-15(24-2)11-8-14/h3-12H,1-2H3,(H,21,23)/b12-9+
• InChIKey: HHQGHNOKEFJUFE-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one

Database IDs

• PubChem SID: 164246680
• PubChem CID: 5350995

CALCULATED PROPERTIES

• Acid pKa: 7.467405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2662086
• LogD (pH = 7.4): 4.0201416
• Log P: 4.270632
• Molar Refractivity: 97.3426 cm^3
• Polarizability: 35.452187 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds