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

• ChemBase ID: 182058
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: n1(c(cc(=O)c2c1cccc2)c1ccccc1)C
• Canonical SMILES: O=c1cc(c2ccccc2)n(c2c1cccc2)C
• InChI: InChI=1S/C16H13NO/c1-17-14-10-6-5-9-13(14)16(18)11-15(17)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: AFKNCQDBTBDPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-2-phenylquinolin-4-one

Database IDs

• PubChem SID: 164237968
• PubChem CID: 776143

CALCULATED PROPERTIES

• Acid pKa: 16.75321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0834
• LogD (pH = 7.4): 3.0837622
• Log P: 3.083767
• Molar Refractivity: 74.9366 cm^3
• Polarizability: 27.61024 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds