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

• ChemBase ID: 228145
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: n1(c(=O)c(/C=C\2/C(=O)c3c(C2)cc(c(c3)OC)OC)cc2c1cccc2)CC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\c1cc3ccccc3n(c1=O)CC(C)C)/C2=O
• InChI: InChI=1S/C25H25NO4/c1-15(2)14-26-21-8-6-5-7-16(21)9-19(25(26)28)11-18-10-17-12-22(29-3)23(30-4)13-20(17)24(18)27/h5-9,11-13,15H,10,14H2,1-4H3/b18-11+
• InChIKey: SFVRIELCDQYRLM-WOJGMQOQSA-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-methylpropyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2E)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-1-(2-methylpropyl)quinolin-2-one

Database IDs

• PubChem SID: 164284055
• PubChem CID: 71755262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.107352
• LogD (pH = 7.4): 4.107355
• Log P: 4.107355
• Molar Refractivity: 118.1957 cm^3
• Polarizability: 44.5909 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds