3-(dimethylamino)-2-(4-phenylbenzoyl)prop-2-enenitrile

• ChemBase ID: 77875
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: O=C(c1ccc(cc1)c1ccccc1)/C(=C/N(C)C)/C#N
• Canonical SMILES: CN(/C=C(/C(=O)c1ccc(cc1)c1ccccc1)\C#N)C
• InChI: InChI=1S/C18H16N2O/c1-20(2)13-17(12-19)18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,1-2H3
• InChIKey: AYEFOUQDSVWIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(4-phenylbenzoyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-(4-phenylbenzoyl)prop-2-enenitrile
• Synonyms: 3-(Biphenyl-4-yl)-2-[(dimethylamino)methylene]-3-oxopropanenitrile

Database IDs

• CAS Number: 138716-53-7
• MDL Number: MFCD03453103
• PubChem SID: 162042718
• PubChem CID: 44118548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3341494
• LogD (pH = 7.4): 3.3343034
• Log P: 3.3343053
• Molar Refractivity: 85.0028 cm^3
• Polarizability: 33.17586 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant