(2E)-3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one

• ChemBase ID: 40209
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: C(=C\N(C)C)/C(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C17H17NO/c1-18(2)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,1-2H3/b13-12+
• InChIKey: VOZCAYLHVNCRJS-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
• Synonyms: 1-[1,1'-Biphenyl]-4-yl-3-(dimethylamino)-2-propen-1-one; (E)-1-([1,1'-biphenyl]-4-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• CAS Number: 138716-22-0
• MDL Number: MFCD00172114
• PubChem SID: 162044972
• PubChem CID: 5399126

CALCULATED PROPERTIES

• Acid pKa: 17.397745
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.797042
• LogD (pH = 7.4): 3.4994493
• Log P: 3.5224466
• Molar Refractivity: 79.9492 cm^3
• Polarizability: 31.547428 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%