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

C₂₀H₁₆Cl₂F₃NO₃CAS 864725-61-1446.25 g/mol

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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.

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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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.93 (d, J = 7.7 Hz, 1H), 7.35 (t, J = 1.6 Hz, 1H), 7.34 (d, J = 1.6 Hz, 1H), 7.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.23 (d, J = 1.6 Hz, 2H), 4.37 (q, J = 7.0 Hz, 2H), 3.51 (s, 2H), 2.35 (s, 3H), 1.38 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 156.0, 142.8 (q, J(C,F) = 3.8 Hz), 141.8, 138.8, 135.9, 130.1, 129.4, 127.9, 126.7, 125.5 (q, J(C,F) = 272.0 Hz), 125.1, 123.1, 105.1 (q, J(C,F) = 29.0 Hz), 60.7, 48.1 (q, J(C,F) = 3.0 Hz), 19.8, 13.6.

[M + H]+

[M + H]+ Calcd for C20H17Cl2F3NO3 446.0532

[M + Na]+

[M + Na]+ Calcd for C20H16Cl2F3NNaO3 468.0352

[M − H]−

[M − H]− Calcd for C20H15Cl2F3NO3 444.0387

Elemental analysis

Anal. Calcd for C20H16Cl2F3NO3: C, 53.83; H, 3.61; N, 3.14.