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

C₂₁H₁₇Cl₂F₃N₂O₄CAS 864731-38-4489.27 g/mol

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Alkyl halide Amide Aryl halide Ester Oxime

Properties

Molecular formula: C₂₁H₁₇Cl₂F₃N₂O₄
Molar mass: 489.27 g/mol
Exact mass: 488.0517 Da
logP: 4.79Crippen estimate
Polar surface area: 77.0 Å²
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.

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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)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.83 (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), 5.90 (br t, J = 5.0 Hz, 1H), 4.12 (d, J = 5.0 Hz, 2H), 3.67 (s, 3H), 3.51 (s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.4, 166.8, 156.0, 142.8 (q, J(C,F) = 3.8 Hz), 140.8, 136.5, 135.9, 133.4, 127.9, 127.1, 126.9, 125.5 (q, J(C,F) = 272.0 Hz), 125.1, 123.3, 105.1 (q, J(C,F) = 29.0 Hz), 51.7, 48.1 (q, J(C,F) = 3.0 Hz), 45.2, 19.8.

[M + H]+

[M + H]+ Calcd for C21H18Cl2F3N2O4 489.0590

[M + Na]+

[M + Na]+ Calcd for C21H17Cl2F3N2NaO4 511.0410

[M − H]−

[M − H]− Calcd for C21H16Cl2F3N2O4 487.0445

Elemental analysis

Anal. Calcd for C21H17Cl2F3N2O4: C, 51.55; H, 3.50; N, 5.73.