3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 79232
• Molecular Formular: C18H8Cl6O4
• Molecular Mass: 500.97172
• Monoisotopic Mass: 497.85537482
• SMILES: O(c1c(cc(cc1)OC(=O)C(=C(Cl)Cl)Cl)c1ccccc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Oc1ccc(c(c1)c1ccccc1)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: OHWGEHLMZYKLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 3-phenyl-4-[(trichloroprop-2-enoyl)oxy]phenyl 2,3,3-trichloroprop-2-enoate
• Synonyms: 5-[(2,3,3-trichloroallanoyl)oxy][1,1'-biphenyl]-2-yl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00109248
• PubChem SID: 162043995
• PubChem CID: 2774873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.100807
• LogD (pH = 7.4): 7.100807
• Log P: 7.100807
• Molar Refractivity: 133.1362 cm^3
• Polarizability: 44.628365 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false