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

• ChemBase ID: 226320
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(CC(=O)OCC)c1ccc(OC(C)C)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H25NO5/c1-5-25-18(23)11-16(19-17(22)10-13(4)21-20(19)24)14-6-8-15(9-7-14)26-12(2)3/h6-10,12,16H,5,11H2,1-4H3,(H2,21,22,24)
• InChIKey: XHBQFJKGXHQOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282230
• PubChem CID: 71692268

CALCULATED PROPERTIES

• Acid pKa: 8.667274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3233087
• LogD (pH = 7.4): 2.3007584
• Log P: 2.3236039
• Molar Refractivity: 100.7731 cm^3
• Polarizability: 38.17805 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds