chempirical

Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate

C21H17Cl2F3N2O4CAS 864731-38-4489.27 g/mol

Open in Covalent MOL file
NOClClFFFONHOO
Alkyl halideAmideAryl halideEsterOxime

Properties

Molecular formula
C21H17Cl2F3N2O4
Molar mass
489.27 g/mol
Exact mass
488.0517 Da
logP
4.79Crippen estimate
Polar surface area
77.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

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
864731-38-4
SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)OC
InChIKey
GAFRSMQTRGUOKR-UHFFFAOYSA-N
InChI
InChI=1S/C21H17Cl2F3N2O4/c1-11-5-12(3-4-16(11)19(30)27-10-18(29)31-2)17-9-20(32-28-17,21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8H,9-10H2,1-2H3,(H,27,30)

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Work with Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate

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

Fluralaner864731-61-371 % similar 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid864725-62-265 % similar Fluxametamide928783-29-365 % similar Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate864725-61-162 % similar Afoxolaner1093861-60-947 % similar Lotilaner1369852-71-043 % similar MCPA methyl ester2436-73-932 % similar

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

Elsewhere

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