1-[2-(2,4-dichlorophenoxy)phenyl]-3-(trichloroethenyl)urea

• ChemBase ID: 81320
• Molecular Formular: C15H9Cl5N2O2
• Molecular Mass: 426.50916
• Monoisotopic Mass: 423.91066594
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccccc1Oc1ccc(cc1Cl)Cl
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccc(cc1Cl)Cl)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H9Cl5N2O2/c16-8-5-6-11(9(17)7-8)24-12-4-2-1-3-10(12)21-15(23)22-14(20)13(18)19/h1-7H,(H2,21,22,23)
• InChIKey: UYDAMAVVCCBSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenoxy)phenyl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenoxy)phenyl]-3-(trichloroethenyl)urea
• Synonyms: N-[2-(2,4-dichlorophenoxy)phenyl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00112823
• PubChem SID: 162068439
• PubChem CID: 2777191

CALCULATED PROPERTIES

• Acid pKa: 11.306765
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.8798766
• LogD (pH = 7.4): 5.8798275
• Log P: 5.879877
• Molar Refractivity: 119.2868 cm^3
• Polarizability: 37.783382 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false