3-[bis(propan-2-yloxy)phosphoryl]-1-(3,5-dichlorophenyl)urea

• ChemBase ID: 81576
• Molecular Formular: C13H19Cl2N2O4P
• Molecular Mass: 369.180721
• Monoisotopic Mass: 368.04594909
• SMILES: P(=O)(NC(=O)Nc1cc(cc(c1)Cl)Cl)(OC(C)C)OC(C)C
• Canonical SMILES: O=C(NP(=O)(OC(C)C)OC(C)C)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H19Cl2N2O4P/c1-8(2)20-22(19,21-9(3)4)17-13(18)16-12-6-10(14)5-11(15)7-12/h5-9H,1-4H3,(H2,16,17,18,19)
• InChIKey: KLOSTOLOACOAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(propan-2-yloxy)phosphoryl]-1-(3,5-dichlorophenyl)urea
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-3-(diisopropoxyphosphoryl)urea
• Synonyms: 1-(Diisopropylphosphonato)-N2-(3,5-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD01312340
• PubChem SID: 162068695
• PubChem CID: 2777469

CALCULATED PROPERTIES

• Acid pKa: 4.758788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2102454
• LogD (pH = 7.4): 2.8767824
• Log P: 3.8121042
• Molar Refractivity: 87.794 cm^3
• Polarizability: 34.15061 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true