Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate

C₂₀H₁₆Cl₂F₃NO₃CAS 864725-61-1446.25 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester Oxime

Properties

Molecular formula: C₂₀H₁₆Cl₂F₃NO₃
Molar mass: 446.25 g/mol
Exact mass: 445.0459 Da
logP: 6.06Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

864725-61-1

SMILES

CCOC(=O)C1=C(C=C(C=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C

InChIKey

APUXCVWVQJMOSR-UHFFFAOYSA-N

InChI

InChI=1S/C20H16Cl2F3NO3/c1-3-28-18(27)16-5-4-12(6-11(16)2)17-10-19(29-26-17,20(23,24)25)13-7-14(21)9-15(22)8-13/h4-9H,3,10H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid864725-62-272 % similar Fluxametamide928783-29-363 % similar Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate864731-38-462 % similar Fluralaner864731-61-358 % similar Ethyl 3,5-dichlorobenzoate91085-56-243 % similar Ethyl 2,4-dichlorobenzoate56882-52-142 % similar Ethyl 4-chlorobenzoate7335-27-540 % similar Ethyl 2-methylbenzoate87-24-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook