[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino 4-chlorobenzoate

• ChemBase ID: 83043
• Molecular Formular: C16H10Cl3NO2
• Molecular Mass: 354.6151
• Monoisotopic Mass: 352.97771161
• SMILES: N(=C\C=C(\c1ccc(cc1)Cl)/Cl)/OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C(=C/C=N/OC(=O)c1ccc(cc1)Cl)/Cl
• InChI: InChI=1S/C16H10Cl3NO2/c17-13-5-1-11(2-6-13)15(19)9-10-20-22-16(21)12-3-7-14(18)8-4-12/h1-10H
• InChIKey: CCJZSNDUCRJVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino 4-chlorobenzoate
• IUPAC Traditional name: [3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino 4-chlorobenzoate
• Synonyms: 1-chloro-4-(1-chloro-3-{[(4-chlorobenzoyl)oxy]imino}prop-1-enyl)benzene

Database IDs

• MDL Number: MFCD02180484
• PubChem SID: 162070162
• PubChem CID: 9582254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.546164
• LogD (pH = 7.4): 5.5461698
• Log P: 5.5461698
• Molar Refractivity: 90.104 cm^3
• Polarizability: 34.195885 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false