1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(trichloroprop-2-enoyl)urea

• ChemBase ID: 81030
• Molecular Formular: C14H8Cl5N3O3
• Molecular Mass: 443.49662
• Monoisotopic Mass: 440.90082953
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)NC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl5N3O3/c1-5-10(20-14(24)21-13(23)9(17)12(18)19)11(22-25-5)8-6(15)3-2-4-7(8)16/h2-4H,1H3,(H2,20,21,23,24)
• InChIKey: GFKKOPDWPLZGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(trichloroprop-2-enoyl)urea
• IUPAC Traditional name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(trichloroprop-2-enoyl)urea
• Synonyms: N-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-N'-(2,3,3-trichloroacryloyl)urea

Database IDs

• MDL Number: MFCD00106950
• PubChem SID: 162068149
• PubChem CID: 2776870

CALCULATED PROPERTIES

• Acid pKa: 8.037672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.569621
• LogD (pH = 7.4): 4.482011
• Log P: 4.570864
• Molar Refractivity: 109.9677 cm^3
• Polarizability: 38.19232 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true