1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)urea

• ChemBase ID: 81577
• Molecular Formular: C11H15Cl2N2O4P
• Molecular Mass: 341.127561
• Monoisotopic Mass: 340.01464896
• SMILES: P(=O)(NC(=O)Nc1cc(cc(c1)Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(NC(=O)Nc1cc(Cl)cc(c1)Cl)OCC
• InChI: InChI=1S/C11H15Cl2N2O4P/c1-3-18-20(17,19-4-2)15-11(16)14-10-6-8(12)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17)
• InChIKey: CNGYIAJIYPVXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)urea
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-3-(diethoxyphosphoryl)urea
• Synonyms: 1-(3,5-Dichlorophenyl)-3-diethylphospinitrourea

Database IDs

• MDL Number: MFCD00122142
• PubChem SID: 162068696
• PubChem CID: 2777471

CALCULATED PROPERTIES

• Acid pKa: 4.769017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3818185
• LogD (pH = 7.4): 2.043812
• Log P: 2.9789543
• Molar Refractivity: 78.9564 cm^3
• Polarizability: 30.516788 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true