3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 227590
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: C\1(=C\c2c(=O)[nH]c3c(c2)cccc3C)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\c1cc3cccc(c3[nH]c1=O)C)/C2=O
• InChI: InChI=1S/C22H19NO4/c1-12-5-4-6-13-7-16(22(25)23-20(12)13)9-15-8-14-10-18(26-2)19(27-3)11-17(14)21(15)24/h4-7,9-11H,8H2,1-3H3,(H,23,25)/b15-9+
• InChIKey: JAGUNVQJBSHRAX-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2E)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-8-methyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164283500
• PubChem CID: 71754717

CALCULATED PROPERTIES

• Acid pKa: 13.563445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5124068
• LogD (pH = 7.4): 3.5124068
• Log P: 3.512407
• Molar Refractivity: 106.3768 cm^3
• Polarizability: 38.989807 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