ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase ID: 226348
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(cc1)OC)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO6/c1-4-29-19(24)12-15(13-9-10-17(27-2)18(11-13)28-3)20-21(25)14-7-5-6-8-16(14)23-22(20)26/h5-11,15H,4,12H2,1-3H3,(H2,23,25,26)
• InChIKey: GCXMHRGTRIZFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

Database IDs

• PubChem SID: 164282258
• PubChem CID: 71692291

CALCULATED PROPERTIES

• Acid pKa: 7.025773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.403489
• LogD (pH = 7.4): 1.8904796
• Log P: 2.416224
• Molar Refractivity: 109.4837 cm^3
• Polarizability: 41.38627 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds