4-methyl-1-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 797893
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1cc2c(cc1)c(cc(=O)n2c1ccccc1)C
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO/c1-12-11-16(18)17(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-11H,1H3
• InChIKey: ILKUVYJZEPVFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-methyl-1-phenylquinolin-2-one
• Synonyms: 4-methyl-1-phenylquinolin-2(1H)-one

Database IDs

• CAS Number: 2540-30-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4185615
• LogD (pH = 7.4): 3.4185615
• Log P: 3.4185615
• Molar Refractivity: 72.4547 cm^3
• Polarizability: 27.602446 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%