(1E,4E)-1-(dimethylamino)-5-phenylpenta-1,4-dien-3-one

• ChemBase ID: 61178
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C(=C\N(C)C)/C(=O)/C=C/c1ccccc1
• Canonical SMILES: CN(/C=C/C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C13H15NO/c1-14(2)11-10-13(15)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3/b9-8+,11-10+
• InChIKey: CPAPAUUVHVLWMO-BNFZFUHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1-(dimethylamino)-5-phenylpenta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1-(dimethylamino)-5-phenylpenta-1,4-dien-3-one
• Synonyms: (1E,4E)-1-(Dimethylamino)-5-phenylpenta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00172110
• PubChem SID: 162026919
• PubChem CID: 1487936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.79206
• LogD (pH = 7.4): 2.76122
• Log P: 2.8100398
• Molar Refractivity: 64.9632 cm^3
• Polarizability: 24.046545 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false