(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 68536
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: C1(=O)/C(=C/C2CCN(CC2)Cc2ccccc2)/Cc2cc(c(cc12)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\C1CCN(CC1)Cc1ccccc1)/C2=O
• InChI: InChI=1S/C24H27NO3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
• InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
• Synonyms: 1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine; 2-((1-Benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 120014-07-5
• MDL Number: MFCD08693144
• PubChem SID: 162034267
• PubChem CID: 10762160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0594394
• LogD (pH = 7.4): 2.775331
• Log P: 4.0583205
• Molar Refractivity: 112.9906 cm^3
• Polarizability: 43.26069 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%