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

• ChemBase ID: 226439
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(OC)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cccc(c1)OC
• InChI: InChI=1S/C18H21NO5/c1-4-24-16(21)10-14(12-6-5-7-13(9-12)23-3)17-15(20)8-11(2)19-18(17)22/h5-9,14H,4,10H2,1-3H3,(H2,19,20,22)
• InChIKey: DNDOOWOFIAIEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282349
• PubChem CID: 71692381

CALCULATED PROPERTIES

• Acid pKa: 8.805463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5500062
• LogD (pH = 7.4): 1.5334854
• Log P: 1.550221
• Molar Refractivity: 91.6057 cm^3
• Polarizability: 34.50518 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds