(1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one

• ChemBase ID: 61181
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: C(=C\N(C)C)/C(=O)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/N(C)C)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C15H17NO/c1-16(2)13-12-15(17)11-7-6-10-14-8-4-3-5-9-14/h3-13H,1-2H3/b10-6+,11-7+,13-12+
• InChIKey: UBLXAPPOEZMQTH-ZSBSVGGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one
• IUPAC Traditional name: (1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one
• Synonyms: (1E,4E,6E)-1-(Dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one

Database IDs

• MDL Number: MFCD00104733
• PubChem SID: 162026922
• PubChem CID: 5708784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3190594
• LogD (pH = 7.4): 3.28841
• Log P: 3.3372555
• Molar Refractivity: 75.2818 cm^3
• Polarizability: 27.507093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false