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

• ChemBase ID: 117023
• Molecular Formular: C17H11F2NO2
• Molecular Mass: 299.2715464
• Monoisotopic Mass: 299.07578504
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)F)c1ccc(cc1)F)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)c1c2cc(F)ccc2[nH]c(=O)c1C(=O)C
• InChI: InChI=1S/C17H11F2NO2/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: NZPMYWSPOUXVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091971
• PubChem SID: 162102126
• PubChem CID: 52416436

CALCULATED PROPERTIES

• Acid pKa: 12.885974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2326133
• LogD (pH = 7.4): 3.2326121
• Log P: 3.2326133
• Molar Refractivity: 88.8901 cm^3
• Polarizability: 28.85744 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.989

Product Information

• Purity: 95+%