4-hydroxy-1,6-dimethyl-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 216256
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(=O)n(c(cc1O)C)C)C1OC(=O)c2c1cccc2
• Canonical SMILES: Oc1cc(C)n(c(=O)c1C1OC(=O)c2c1cccc2)C
• InChI: InChI=1S/C15H13NO4/c1-8-7-11(17)12(14(18)16(8)2)13-9-5-3-4-6-10(9)15(19)20-13/h3-7,13,17H,1-2H3
• InChIKey: SAEQKKZEVQEVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,6-dimethyl-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-1,6-dimethyl-3-(3-oxo-1H-2-benzofuran-1-yl)pyridin-2-one

Database IDs

• PubChem SID: 164272166
• PubChem CID: 54677387

CALCULATED PROPERTIES

• Acid pKa: 8.179036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2637625
• LogD (pH = 7.4): 1.1978713
• Log P: 1.2646706
• Molar Refractivity: 74.832 cm^3
• Polarizability: 27.545742 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds