5-(dimethylamino)-1-phenylpenta-2,4-dien-1-one

• ChemBase ID: 81819
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: O=C(c1ccccc1)/C=C/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C=C/C(=O)c1ccccc1)C
• InChI: InChI=1S/C13H15NO/c1-14(2)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-11H,1-2H3
• InChIKey: HVBROFAHKRAJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
• IUPAC Traditional name: 5-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
• Synonyms: 5-(dimethylamino)-1-phenylpenta-2,4-dien-1-one

Database IDs

• MDL Number: MFCD00205645
• PubChem SID: 162068938
• PubChem CID: 5708866

CALCULATED PROPERTIES

• Acid pKa: 17.218431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1936929
• LogD (pH = 7.4): 1.5798271
• Log P: 2.402437
• Molar Refractivity: 65.1316 cm^3
• Polarizability: 23.950293 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true