[(2,4-dichlorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 81038
• Molecular Formular: C10H4Cl5NO2
• Molecular Mass: 347.40926
• Monoisotopic Mass: 344.86846677
• SMILES: N(=C\c1ccc(cc1Cl)Cl)/OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=N/OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H4Cl5NO2/c11-6-2-1-5(7(12)3-6)4-16-18-10(17)8(13)9(14)15/h1-4H
• InChIKey: PDGNJBCDIVGNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dichlorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: [(2,4-dichlorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• Synonyms: 2,4-dichloro-1-({[(2,3,3-trichloroallanoyl)oxy]imino}methyl)benzene

Database IDs

• MDL Number: MFCD00120017
• PubChem SID: 162068157
• PubChem CID: 9582134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1791167
• LogD (pH = 7.4): 5.179117
• Log P: 5.179117
• Molar Refractivity: 85.0634 cm^3
• Polarizability: 28.574978 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false