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

• ChemBase ID: 227724
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)/C=C\1/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\c1cc3ccccc3n(c1=O)C)/C2=O
• InChI: InChI=1S/C22H19NO4/c1-23-18-7-5-4-6-13(18)8-16(22(23)25)10-15-9-14-11-19(26-2)20(27-3)12-17(14)21(15)24/h4-8,10-12H,9H2,1-3H3/b15-10+
• InChIKey: PQSBYHXJEFZBTJ-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283634
• PubChem CID: 71754846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8630514
• LogD (pH = 7.4): 2.863052
• Log P: 2.863052
• Molar Refractivity: 104.4515 cm^3
• Polarizability: 39.06554 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds