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

• ChemBase ID: 226329
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(OC(C)C)cc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(c(c1)OC)OC(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-27-19(24)11-15(20-16(23)9-13(4)22-21(20)25)14-7-8-17(28-12(2)3)18(10-14)26-5/h7-10,12,15H,6,11H2,1-5H3,(H2,22,23,25)
• InChIKey: WPGDPCICJYUEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282239
• PubChem CID: 71692274

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 8.568133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1655617
• LogD (pH = 7.4): 2.1374156
• Log P: 2.1659327
• Molar Refractivity: 107.2363 cm^3
• Polarizability: 40.713486 Å^3
• Polar Surface Area: 94.09 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds