1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

• ChemBase ID: 81244
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: O=C(/C=C/c1ccc(cc1)Cl)/C=C/N(C)C
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)Cl)/C=C/N(C)C
• InChI: InChI=1S/C13H14ClNO/c1-15(2)10-9-13(16)8-5-11-3-6-12(14)7-4-11/h3-10H,1-2H3
• InChIKey: QUKRUPURRGVIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
• Synonyms: 1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00104731
• PubChem SID: 162068363
• PubChem CID: 5399048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3961048
• LogD (pH = 7.4): 3.3652647
• Log P: 3.4140844
• Molar Refractivity: 69.768 cm^3
• Polarizability: 25.874935 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true