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

• ChemBase ID: 226338
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(CC(=O)OCC)c1ccc(cc1)O
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(cc1)O
• InChI: InChI=1S/C17H19NO5/c1-3-23-15(21)9-13(11-4-6-12(19)7-5-11)16-14(20)8-10(2)18-17(16)22/h4-8,13,19H,3,9H2,1-2H3,(H2,18,20,22)
• InChIKey: KNDRFBLOGTVAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282248
• PubChem CID: 71692283

CALCULATED PROPERTIES

• Acid pKa: 8.691711
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4040481
• LogD (pH = 7.4): 1.3825785
• Log P: 1.4043269
• Molar Refractivity: 87.1234 cm^3
• Polarizability: 32.600365 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds