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C₂₄H₂₄Cl₂N₄O₄CAS 1707289-21-1503.38 g/mol

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Alkene Amide Aryl halide Ether Secondary amine

Properties

Molecular formula: C₂₄H₂₄Cl₂N₄O₄
Molar mass: 503.38 g/mol
Exact mass: 502.1175 Da
logP: 4.49Crippen estimate
Polar surface area: 94.6 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

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

1707289-21-1

SMILES

COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)N[C@@H]4COCC[C@@H]4NC(=O)C=C)Cl)OC

InChIKey

MGZKYOAQVGSSGC-DLBZAZTESA-N

InChI

InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.13 (s, 1H), 8.15 (d, J = 1.6 Hz, 1H), 7.88 (m, J = 7.7, 1.6 Hz, 1H), 7.81 (m, J = 7.7 Hz, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.46 (s, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 4.39 (qd, J = 7.0, 5.0 Hz, 1H), 3.99 (m, J = 7.0 Hz, 2H), 3.91 (m, J = 7.0 Hz, 1H), 3.80 (s, 6H), 3.63 (t, J = 7.0 Hz, 2H), 3.60 (br s, 1H), 1.86 (q, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.8, 166.3, 159.5, 157.0, 143.8, 139.1, 138.6, 134.0, 129.8, 128.3, 127.4, 127.3, 121.5, 112.6, 100.6, 75.6, 72.2, 66.2, 56.0, 54.6, 32.1.

[M + H]+

[M + H]+ Calcd for C24H25Cl2N4O4 503.1247

[M + Na]+

[M + Na]+ Calcd for C24H24Cl2N4NaO4 525.1067

[M − H]−

[M − H]− Calcd for C24H23Cl2N4O4 501.1102

Elemental analysis

Anal. Calcd for C24H24Cl2N4O4: C, 57.27; H, 4.81; N, 11.13.