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

• ChemBase ID: 227610
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: C\1(=C\c2c(=O)[nH]c3c(c2)cc(cc3)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)/C=C/1\Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H19NO5/c1-26-16-4-5-18-13(9-16)7-15(22(25)23-18)8-14-6-12-10-19(27-2)20(28-3)11-17(12)21(14)24/h4-5,7-11H,6H2,1-3H3,(H,23,25)/b14-8+
• InChIKey: BIUOILNKRHBXSX-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283520
• PubChem CID: 71754735

CALCULATED PROPERTIES

• Acid pKa: 13.924106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8413143
• LogD (pH = 7.4): 2.8413143
• Log P: 2.8413146
• Molar Refractivity: 107.7988 cm^3
• Polarizability: 39.7499 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds