3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 227655
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: C\1(=C\c2c(=O)[nH]ccc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\c1ccc[nH]c1=O)/C2=O
• InChI: InChI=1S/C17H15NO4/c1-21-14-8-11-7-12(6-10-4-3-5-18-17(10)20)16(19)13(11)9-15(14)22-2/h3-6,8-9H,7H2,1-2H3,(H,18,20)/b12-6+
• InChIKey: PUDLZQZPUNMYMY-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{[(2E)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-1H-pyridin-2-one

Database IDs

• PubChem SID: 164283565
• PubChem CID: 71754780

CALCULATED PROPERTIES

• Acid pKa: 11.279358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4187046
• LogD (pH = 7.4): 1.4186544
• Log P: 1.4187052
• Molar Refractivity: 84.1017 cm^3
• Polarizability: 31.02388 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds