3-acetyl-6-chloro-1-methyl-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 113687
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1(c(=O)n(c2c(c1c1ccccc1)cc(cc2)Cl)C)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c(c(=O)n2C)C(=O)C
• InChI: InChI=1S/C18H14ClNO2/c1-11(21)16-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)20(2)18(16)22/h3-10H,1-2H3
• InChIKey: KECXYNJOPPYALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-1-methyl-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-6-chloro-1-methyl-4-phenylquinolin-2-one
• Synonyms: 3-acetyl-6-chloro-1-methyl-4-phenylquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD05884635
• PubChem SID: 162099068
• PubChem CID: 1094283

CALCULATED PROPERTIES

• Acid pKa: 18.324236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4153202
• LogD (pH = 7.4): 3.4153202
• Log P: 3.4153202
• Molar Refractivity: 96.378 cm^3
• Polarizability: 33.188976 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.307

Product Information

• Purity: 95+%