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

• ChemBase ID: 226521
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c2c(c(cc1)OC)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1ccc(c2c1cccc2)OC)c1c(O)cc([nH]c1=O)C
• InChI: InChI=1S/C21H21NO5/c1-12-10-17(23)20(21(25)22-12)16(11-19(24)27-3)14-8-9-18(26-2)15-7-5-4-6-13(14)15/h4-10,16H,11H2,1-3H3,(H2,22,23,25)
• InChIKey: CAKTZBDUVZVTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282431
• PubChem CID: 71753686

CALCULATED PROPERTIES

• Acid pKa: 8.900624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1827173
• LogD (pH = 7.4): 2.169398
• Log P: 2.1828897
• Molar Refractivity: 103.3073 cm^3
• Polarizability: 40.14153 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds