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

• ChemBase ID: 83878
• Molecular Formular: C22H16ClNO
• Molecular Mass: 345.82154
• Monoisotopic Mass: 345.09204182
• SMILES: n1(c2ccccc2)c(=O)c(c(c2ccccc12)Cl)Cc1ccccc1
• Canonical SMILES: Clc1c(Cc2ccccc2)c(=O)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H16ClNO/c23-21-18-13-7-8-14-20(18)24(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14H,15H2
• InChIKey: PPHURPVQDFAMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203673
• PubChem SID: 162070995
• PubChem CID: 2781056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2471533
• LogD (pH = 7.4): 5.2471533
• Log P: 5.2471533
• Molar Refractivity: 101.942 cm^3
• Polarizability: 39.005737 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false