ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-[2-(propan-2-yloxy)phenyl]propanoate

• ChemBase ID: 226280
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c(OC(C)C)cccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccccc1OC(C)C
• InChI: InChI=1S/C20H25NO5/c1-5-25-18(23)11-15(19-16(22)10-13(4)21-20(19)24)14-8-6-7-9-17(14)26-12(2)3/h6-10,12,15H,5,11H2,1-4H3,(H2,21,22,24)
• InChIKey: CHFRVQZPQZSUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-[2-(propan-2-yloxy)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(2-isopropoxyphenyl)propanoate

Database IDs

• PubChem SID: 164282190
• PubChem CID: 71692235

CALCULATED PROPERTIES

• Log P: 2.3236039
• Molar Refractivity: 100.7731 cm^3
• Polarizability: 38.178246 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.883675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3234246
• LogD (pH = 7.4): 2.309584

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds