(2Z)-2-[(1-benzyl-1,2,3,4-tetrahydropyridin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 161515
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1c(c(cc2c1C(=O)/C(=C\C1C=CN(CC1)Cc1ccccc1)/C2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/C1CCN(C=C1)Cc1ccccc1)/C2=O
• InChI: InChI=1S/C24H25NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-8,10,12,14-15,17H,9,11,13,16H2,1-2H3/b20-12-
• InChIKey: WLSNYMMGEMGEKW-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(1-benzyl-1,2,3,4-tetrahydropyridin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-[(1-benzyl-3,4-dihydro-2H-pyridin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
• Synonyms: 2,3-Dihydro-5,6-dimethoxy-2-[[1,2,3,4-tetrahydro-1-(phenylmethyl)-4-pyridinyl]methylene]-1H-inden-1-one; 1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-yl)methylene-1,2,3,4-tetrahydropyridine

Database IDs

• CAS Number: 1020661-51-1
• PubChem SID: 162255650
• PubChem CID: 71313811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2139492
• LogD (pH = 7.4): 2.968951
• Log P: 4.0702996
• Molar Refractivity: 113.0837 cm^3
• Polarizability: 42.62482 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B276145

Donepezil impurity.

REFERENCES

• Kafkala, S., et al.: J. Chromatogr., 1189, 392 (2008)