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

• ChemBase ID: 229722
• Molecular Formular: C22H21Br2NO
• Molecular Mass: 475.21624
• Monoisotopic Mass: 472.9989883
• SMILES: C\1(=C/c2ccc(Br)cc2)/C(=O)/C(=C/c2ccc(Br)cc2)/CN(C1)CCC
• Canonical SMILES: CCCN1C/C(=C/c2ccc(cc2)Br)/C(=O)/C(=C/c2ccc(cc2)Br)/C1
• InChI: InChI=1S/C22H21Br2NO/c1-2-11-25-14-18(12-16-3-7-20(23)8-4-16)22(26)19(15-25)13-17-5-9-21(24)10-6-17/h3-10,12-13H,2,11,14-15H2,1H3/b18-12-,19-13+
• InChIKey: FGZSTVBADKWXAE-MGYAYREDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01050839
• PubChem SID: 164285632
• PubChem CID: 2304590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.23798
• LogD (pH = 7.4): 6.688644
• Log P: 6.6988616
• Molar Refractivity: 117.2745 cm^3
• Polarizability: 44.286964 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%