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

• ChemBase ID: 113088
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccccc1)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c(c(=O)[nH]2)C(=O)C
• InChI: InChI=1S/C17H12ClNO2/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21/h2-9H,1H3,(H,19,21)
• InChIKey: AJBGMDVXSIBMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-6-chloro-4-phenyl-1H-quinolin-2-one
• Synonyms: 3-Acetyl-6-chloro-4-phenyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD01248820
• PubChem SID: 162097780
• PubChem CID: 678849

CALCULATED PROPERTIES

• Acid pKa: 12.674018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5512543
• LogD (pH = 7.4): 3.5512521
• Log P: 3.5512543
• Molar Refractivity: 93.2621 cm^3
• Polarizability: 31.349 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.275

Product Information

• Purity: 95+%