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

• ChemBase ID: 226141
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c(cc(c(c1)OC)OC)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C20H25NO7/c1-6-28-18(23)9-13(19-14(22)7-11(2)21-20(19)24)12-8-16(26-4)17(27-5)10-15(12)25-3/h7-8,10,13H,6,9H2,1-5H3,(H2,21,22,24)
• InChIKey: AVOFUZXKTVZWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282051
• PubChem CID: 71692114

CALCULATED PROPERTIES

• Acid pKa: 8.576712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2345147
• LogD (pH = 7.4): 1.2069019
• Log P: 1.2348784
• Molar Refractivity: 104.5321 cm^3
• Polarizability: 39.586784 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds