1-(3,5-dichloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 84135
• Molecular Formular: C16H10Cl4O2
• Molecular Mass: 376.0614
• Monoisotopic Mass: 373.94349028
• SMILES: O=C(c1cc(cc(c1OC)Cl)Cl)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)/C=C/c1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C16H10Cl4O2/c1-22-16-11(7-9(17)8-14(16)20)15(21)6-5-10-12(18)3-2-4-13(10)19/h2-8H,1H3
• InChIKey: IFUKIGXRDYHSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• Synonyms: 1-(3,5-dichloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00662289
• PubChem SID: 162071251
• PubChem CID: 5709472

CALCULATED PROPERTIES

• Acid pKa: 15.047313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.148833
• LogD (pH = 7.4): 6.148833
• Log P: 6.148833
• Molar Refractivity: 92.5594 cm^3
• Polarizability: 35.433678 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false