3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 228138
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: n1(c(=O)c(/C=C\2/C(=O)c3c(C2)cc(c(c3)OC)OC)cc2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)/C=C/1\Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H21NO5/c1-24-19-11-17(27-2)6-5-13(19)7-16(23(24)26)9-15-8-14-10-20(28-3)21(29-4)12-18(14)22(15)25/h5-7,9-12H,8H2,1-4H3/b15-9+
• InChIKey: KPJGNBHSOCSLAR-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2E)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-7-methoxy-1-methylquinolin-2-one

Database IDs

• PubChem SID: 164284048
• PubChem CID: 71755256

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7053802
• LogD (pH = 7.4): 2.7053804
• Log P: 2.7053804
• Molar Refractivity: 110.9147 cm^3
• Polarizability: 41.5881 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds