3-(3,5-dichloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea

• ChemBase ID: 95353
• Molecular Formular: C16H9Cl2F5N2O4
• Molecular Mass: 459.151676
• Monoisotopic Mass: 457.98595324
• SMILES: N(C(=O)c1c(c(cc(c1OC)Cl)Cl)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COc1c(Cl)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Cl
• InChI: InChI=1S/C16H9Cl2F5N2O4/c1-28-13-4(17)3-5(18)14(29-2)6(13)15(26)25-16(27)24-12-10(22)8(20)7(19)9(21)11(12)23/h3H,1-2H3,(H2,24,25,26,27)
• InChIKey: KCCIHWYDZNIHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• IUPAC Traditional name: 3-(3,5-dichloro-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• Synonyms: N-(3,5-dichloro-2,6-dimethoxybenzoyl)-N'-(2,3,4,5,6-pentafluorophenyl)urea

Database IDs

• MDL Number: MFCD01565994
• PubChem SID: 162082003
• PubChem CID: 2779626

CALCULATED PROPERTIES

• Acid pKa: 6.436364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.278803
• LogD (pH = 7.4): 3.3594272
• Log P: 4.32645
• Molar Refractivity: 93.4521 cm^3
• Polarizability: 33.968246 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true