(2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-dichlorobenzoyl)carbamate

• ChemBase ID: 81583
• Molecular Formular: C17H11Cl3N2O3
• Molecular Mass: 397.63984
• Monoisotopic Mass: 395.98352526
• SMILES: N(C(=O)c1c(cccc1Cl)Cl)C(=O)O/N=C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: O=C(NC(=O)c1c(Cl)cccc1Cl)O/N=C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C17H11Cl3N2O3/c18-12(9-11-5-2-1-3-6-11)10-21-25-17(24)22-16(23)15-13(19)7-4-8-14(15)20/h1-10H,(H,22,23,24)
• InChIKey: UXUQLDQQRLKDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-dichlorobenzoyl)carbamate
• IUPAC Traditional name: (2-chloro-3-phenylprop-2-en-1-ylidene)amino N-(2,6-dichlorobenzoyl)carbamate
• Synonyms: [({[(2-chloro-3-phenylprop-2-enylidene)amino]oxy}carbonyl)amino](2,6-dichlorophenyl)methanone

Database IDs

• MDL Number: MFCD00112490
• PubChem SID: 162068702
• PubChem CID: 9582178

CALCULATED PROPERTIES

• Acid pKa: 3.999467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8524551
• LogD (pH = 7.4): 3.3077288
• Log P: 5.2361217
• Molar Refractivity: 98.4217 cm^3
• Polarizability: 37.169086 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false