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

• ChemBase ID: 226115
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(cc1)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H21NO6/c1-4-25-16(22)9-12(11-5-6-13(20)15(8-11)24-3)17-14(21)7-10(2)19-18(17)23/h5-8,12,20H,4,9H2,1-3H3,(H2,19,21,23)
• InChIKey: KNDWWTBQYBODEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282025
• PubChem CID: 71692091

CALCULATED PROPERTIES

• Acid pKa: 8.623802
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2463294
• LogD (pH = 7.4): 1.2214133
• Log P: 1.2466556
• Molar Refractivity: 93.5866 cm^3
• Polarizability: 35.14285 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds