3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 78409
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: N(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C17H16N2O3/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(11-7-14)19(21)22/h3-12H,1-2H3
• InChIKey: QIJHFXFAZCYBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one; (2E)-3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one; (2E)-3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
• Synonyms: (2E)-3-[4-(Dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one; trans-4-(Dimethylamino)-4'-nitrochalcone; (2E)-3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

Database IDs

• CAS Number: 20431-58-7
• MDL Number: MFCD01232245
• PubChem SID: 162043176
• PubChem CID: 5702885

CALCULATED PROPERTIES

• Acid pKa: 16.90979
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.870361
• LogD (pH = 7.4): 3.9374275
• Log P: 3.9383533
• Molar Refractivity: 88.6303 cm^3
• Polarizability: 32.005054 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.934

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%