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

• ChemBase ID: 84241
• Molecular Formular: C13H10Cl3NO3
• Molecular Mass: 334.5824
• Monoisotopic Mass: 332.97262623
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)CCl
• Canonical SMILES: ClCC(=O)OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H10Cl3NO3/c1-7-8(6-19-11(18)5-14)13(17-20-7)12-9(15)3-2-4-10(12)16/h2-4H,5-6H2,1H3
• InChIKey: HMVHABMSZMONBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2-chloroacetate
• IUPAC Traditional name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2-chloroacetate
• Synonyms: [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl 2-chloroacetate

Database IDs

• MDL Number: MFCD00124934
• PubChem SID: 162071357
• PubChem CID: 2781724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9896362
• LogD (pH = 7.4): 3.9896371
• Log P: 3.9896371
• Molar Refractivity: 77.7441 cm^3
• Polarizability: 31.016249 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true