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

• ChemBase ID: 113123
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(c(c2c([nH]c1=O)cccc2)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1c(=O)[nH]c2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C17H13NO2/c1-11(19)15-16(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)20/h2-10H,1H3,(H,18,20)
• InChIKey: UVIFCFBKDKJCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00226511
• PubChem SID: 162097701
• PubChem CID: 773774

CALCULATED PROPERTIES

• Acid pKa: 12.698939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9472096
• LogD (pH = 7.4): 2.9472075
• Log P: 2.9472096
• Molar Refractivity: 88.4573 cm^3
• Polarizability: 29.494894 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.251

Product Information

• Purity: 95+%