3-[bis(propan-2-yloxy)phosphoryl]-1-(3-chloro-4-fluorophenyl)urea

• ChemBase ID: 95689
• Molecular Formular: C13H19ClFN2O4P
• Molecular Mass: 352.7261242
• Monoisotopic Mass: 352.07549963
• SMILES: P(=O)(NC(=O)Nc1ccc(c(c1)Cl)F)(OC(C)C)OC(C)C
• Canonical SMILES: O=C(NP(=O)(OC(C)C)OC(C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H19ClFN2O4P/c1-8(2)20-22(19,21-9(3)4)17-13(18)16-10-5-6-12(15)11(14)7-10/h5-9H,1-4H3,(H2,16,17,18,19)
• InChIKey: VNMSRSZVPIMVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(propan-2-yloxy)phosphoryl]-1-(3-chloro-4-fluorophenyl)urea
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)-3-(diisopropoxyphosphoryl)urea
• Synonyms: 1-(Diisopropylphosphonato)-N2-(3-chloro-4-fluorophenyl)urea

Database IDs

• MDL Number: MFCD01312341
• PubChem SID: 162082338
• PubChem CID: 2780237

CALCULATED PROPERTIES

• Acid pKa: 4.759173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7490797
• LogD (pH = 7.4): 2.4154465
• Log P: 3.3507614
• Molar Refractivity: 83.2056 cm^3
• Polarizability: 32.010532 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true