ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate

• ChemBase ID: 226126
• Molecular Formular: C19H23NO7
• Molecular Mass: 377.38842
• Monoisotopic Mass: 377.14745208
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H23NO7/c1-5-27-16(22)9-12(17-13(21)6-10(2)20-19(17)24)11-7-14(25-3)18(23)15(8-11)26-4/h6-8,12,23H,5,9H2,1-4H3,(H2,20,21,24)
• InChIKey: FSSDKCFLIWOWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

Database IDs

• PubChem SID: 164282036
• PubChem CID: 71692099

CALCULATED PROPERTIES

• Acid pKa: 8.481762
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0885323
• LogD (pH = 7.4): 1.054255
• Log P: 1.0889844
• Molar Refractivity: 100.0498 cm^3
• Polarizability: 37.689434 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds