2-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 227600
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: N1C(CC(=O)c2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C17H17NO3/c1-20-16-8-7-11(9-17(16)21-2)14-10-15(19)12-5-3-4-6-13(12)18-14/h3-9,14,18H,10H2,1-2H3
• InChIKey: RQPPBUIMJRYVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-quinolin-4-one

Database IDs

• PubChem SID: 164283510
• PubChem CID: 2824831

CALCULATED PROPERTIES

• Acid pKa: 12.175971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0608556
• LogD (pH = 7.4): 3.060904
• Log P: 3.060911
• Molar Refractivity: 82.0041 cm^3
• Polarizability: 30.94129 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds