1,5-bis(3,4-dichlorophenyl)penta-1,4-dien-3-one

• ChemBase ID: 78685
• Molecular Formular: C17H10Cl4O
• Molecular Mass: 372.0727
• Monoisotopic Mass: 369.94857566
• SMILES: O=C(/C=C/c1cc(c(cc1)Cl)Cl)/C=C/c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)Cl)Cl)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H10Cl4O/c18-14-7-3-11(9-16(14)20)1-5-13(22)6-2-12-4-8-15(19)17(21)10-12/h1-10H
• InChIKey: PEIXSRCYWCYQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(3,4-dichlorophenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: 1,5-bis(3,4-dichlorophenyl)penta-1,4-dien-3-one
• Synonyms: 1,5-di(3,4-dichlorophenyl)penta-1,4-dien-3-one

Database IDs

• MDL Number: MFCD00115249
• PubChem SID: 162043448
• PubChem CID: 5372297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2413225
• LogD (pH = 7.4): 7.2413225
• Log P: 7.2413225
• Molar Refractivity: 96.2464 cm^3
• Polarizability: 36.41473 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false