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

• ChemBase ID: 114680
• Molecular Formular: C17H11ClFNO2
• Molecular Mass: 315.7261432
• Monoisotopic Mass: 315.0462345
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)F)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)c1c(C(=O)C)c(=O)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C17H11ClFNO2/c1-9(21)15-16(10-2-5-12(19)6-3-10)13-8-11(18)4-7-14(13)20-17(15)22/h2-8H,1H3,(H,20,22)
• InChIKey: VHUIIUFZIMAPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091738
• PubChem SID: 162099749
• PubChem CID: 52416206

CALCULATED PROPERTIES

• Acid pKa: 12.674282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6939561
• LogD (pH = 7.4): 3.693954
• Log P: 3.6939561
• Molar Refractivity: 93.4785 cm^3
• Polarizability: 31.042059 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.428

Product Information

• Purity: 95+%