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

• ChemBase ID: 85059
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: n1(c(=O)c(c(c2ccccc12)Cl)c1ccccc1)C
• Canonical SMILES: Clc1c(c2ccccc2)c(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C16H12ClNO/c1-18-13-10-6-5-9-12(13)15(17)14(16(18)19)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: SVCOIEOFRRHZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275621
• PubChem SID: 162072175
• PubChem CID: 737066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2833593
• LogD (pH = 7.4): 3.2833593
• Log P: 3.2833593
• Molar Refractivity: 77.5634 cm^3
• Polarizability: 29.47378 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true