(2E)-1-(4-aminophenyl)-3-(4-bromophenyl)prop-2-en-1-one

• ChemBase ID: 36233
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: C(=C\c1ccc(Br)cc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H,17H2/b10-3+
• InChIKey: VQJUBRITHVAKHO-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(4-bromophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(4-bromophenyl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(4-bromophenyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559411
• PubChem SID: 160999540
• PubChem CID: 22786820

CALCULATED PROPERTIES

• Acid pKa: 17.368773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.828393
• LogD (pH = 7.4): 3.8301299
• Log P: 3.830152
• Molar Refractivity: 79.2002 cm^3
• Polarizability: 29.15469 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false