3-acetyl-6-chloro-4-(4-methylphenyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 117027
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)C)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)c1c(C(=O)C)c(=O)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H14ClNO2/c1-10-3-5-12(6-4-10)17-14-9-13(19)7-8-15(14)20-18(22)16(17)11(2)21/h3-9H,1-2H3,(H,20,22)
• InChIKey: JVIZWKNKSFAFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091975
• PubChem SID: 162101842
• PubChem CID: 52903768

CALCULATED PROPERTIES

• Acid pKa: 12.674311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0646753
• LogD (pH = 7.4): 4.0646734
• Log P: 4.064676
• Molar Refractivity: 98.3033 cm^3
• Polarizability: 33.112316 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.573

Product Information

• Purity: 95%