ethyl 3-(2,3-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate

• ChemBase ID: 226015
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c(c(OC)ccc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H23NO6/c1-5-26-16(22)10-13(17-14(21)9-11(2)20-19(17)23)12-7-6-8-15(24-3)18(12)25-4/h6-9,13H,5,10H2,1-4H3,(H2,20,21,23)
• InChIKey: YFQYWZGIPOJJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,3-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2,3-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

Database IDs

• PubChem SID: 164281925
• PubChem CID: 71692005

CALCULATED PROPERTIES

• Acid pKa: 8.6864805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3922672
• LogD (pH = 7.4): 1.3706685
• Log P: 1.3925496
• Molar Refractivity: 98.0689 cm^3
• Polarizability: 37.045025 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