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

• ChemBase ID: 117024
• Molecular Formular: C17H11Cl2NO2
• Molecular Mass: 332.18074
• Monoisotopic Mass: 331.01668396
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1c2cc(Cl)ccc2[nH]c(=O)c1C(=O)C
• InChI: InChI=1S/C17H11Cl2NO2/c1-9(21)15-16(10-2-4-11(18)5-3-10)13-8-12(19)6-7-14(13)20-17(15)22/h2-8H,1H3,(H,20,22)
• InChIKey: KHOMBBJCLYEZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091972
• PubChem SID: 162102374
• PubChem CID: 52903765

CALCULATED PROPERTIES

• Acid pKa: 12.674026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1552987
• LogD (pH = 7.4): 4.155297
• Log P: 4.1552987
• Molar Refractivity: 98.0669 cm^3
• Polarizability: 33.23525 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.867

Product Information

• Purity: 95%