3-benzyl-4-chloro-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 83877
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: n1(c(=O)c(c(c2ccccc12)Cl)Cc1ccccc1)C
• Canonical SMILES: Clc1c(Cc2ccccc2)c(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H14ClNO/c1-19-15-10-6-5-9-13(15)16(18)14(17(19)20)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChIKey: JMQOQFQKISFUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-chloro-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-benzyl-4-chloro-1-methylquinolin-2-one
• Synonyms: 3-benzyl-4-chloro-1-methyl-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD00203672
• PubChem SID: 162070994
• PubChem CID: 2781055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5891945
• LogD (pH = 7.4): 3.5891945
• Log P: 3.5891945
• Molar Refractivity: 82.1644 cm^3
• Polarizability: 31.251617 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true