(3Z,5E)-3,5-bis[(4-bromophenyl)methylidene]-1-ethylpiperidin-4-one

• ChemBase ID: 229720
• Molecular Formular: C21H19Br2NO
• Molecular Mass: 461.18966
• Monoisotopic Mass: 458.98333823
• SMILES: C\1(=C/c2ccc(Br)cc2)/C(=O)/C(=C/c2ccc(Br)cc2)/CN(C1)CC
• Canonical SMILES: CCN1C/C(=C/c2ccc(cc2)Br)/C(=O)/C(=C/c2ccc(cc2)Br)/C1
• InChI: InChI=1S/C21H19Br2NO/c1-2-24-13-17(11-15-3-7-19(22)8-4-15)21(25)18(14-24)12-16-5-9-20(23)10-6-16/h3-12H,2,13-14H2,1H3/b17-11-,18-12+
• InChIKey: MHYXNBSIQMFQCB-MJZABRMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,5E)-3,5-bis[(4-bromophenyl)methylidene]-1-ethylpiperidin-4-one
• IUPAC Traditional name: (3Z,5E)-3,5-bis[(4-bromophenyl)methylidene]-1-ethylpiperidin-4-one
• Synonyms: 3,5-Bis-(4-bromo-benzylidene)-1-ethyl-piperidin-4-one

Database IDs

• MDL Number: MFCD06328696
• PubChem SID: 164285630
• PubChem CID: 2395940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8942018
• LogD (pH = 7.4): 6.1713643
• Log P: 6.176339
• Molar Refractivity: 112.7505 cm^3
• Polarizability: 42.459904 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%