3-(3-chloro-2,6-dimethoxy-5-nitrobenzoyl)-1-(pentafluorophenyl)urea

• ChemBase ID: 95355
• Molecular Formular: C16H9ClF5N3O6
• Molecular Mass: 469.704176
• Monoisotopic Mass: 469.0100038
• SMILES: [N+](=O)(c1c(c(c(c(c1)Cl)OC)C(=O)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)OC)[O-]
• Canonical SMILES: COc1c(Cl)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)[N+](=O)[O-]
• InChI: InChI=1S/C16H9ClF5N3O6/c1-30-13-4(17)3-5(25(28)29)14(31-2)6(13)15(26)24-16(27)23-12-10(21)8(19)7(18)9(20)11(12)22/h3H,1-2H3,(H2,23,24,26,27)
• InChIKey: LWQCIXKIFZBOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566007
• PubChem SID: 162082005
• PubChem CID: 2779632

CALCULATED PROPERTIES

• Acid pKa: 6.363679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6067383
• LogD (pH = 7.4): 2.6367533
• Log P: 3.6623895
• Molar Refractivity: 95.972 cm^3
• Polarizability: 34.1163 Å^3
• Polar Surface Area: 122.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true