4-(4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one

C₃₀H₃₀Cl₂N₄O₄CAS 890090-75-2581.49 g/mol

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Amide Amidine Aryl halide Ether Lactam Urea

Properties

Molecular formula: C₃₀H₃₀Cl₂N₄O₄
Molar mass: 581.49 g/mol
Exact mass: 580.1644 Da
logP: 5.89Crippen estimate
Polar surface area: 83.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 6

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

890090-75-2

SMILES

CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl

InChIKey

BDUHCSBCVGXTJM-UHFFFAOYSA-N

InChI

InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.39 (m, J = 7.7 Hz, 2H), 7.39 (m, J = 7.7 Hz, 2H), 7.34 (m, J = 7.7 Hz, 2H), 7.34 (m, J = 7.7 Hz, 2H), 7.24 (d, J = 7.7 Hz, 1H), 6.41 (dd, J = 7.7, 1.6 Hz, 1H), 6.37 (d, J = 1.6 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.58 (d, J = 7.0 Hz, 1H), 5.27 (d, J = 7.0 Hz, 1H), 4.52 (sept, J = 7.0 Hz, 1H), 4.34 (s, 2H), 3.80 (s, 3H), 3.80 (t, J = 7.0 Hz, 2H), 3.44 (td, J = 7.0, 5.0 Hz, 2H), 1.36 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.6, 162.0, 160.1, 158.6, 158.5, 141.2, 141.2, 133.0, 133.0, 128.6, 128.6, 128.1, 128.0, 128.0, 115.4, 106.3, 99.6, 74.2, 65.1, 64.7, 56.0, 49.0, 41.3, 39.8, 22.6.

[M + H]+

[M + H]+ Calcd for C30H31Cl2N4O4 581.1717

[M + Na]+

[M + Na]+ Calcd for C30H30Cl2N4NaO4 603.1536

[M − H]−

[M − H]− Calcd for C30H29Cl2N4O4 579.1571

Elemental analysis

Anal. Calcd for C30H30Cl2N4O4: C, 61.97; H, 5.20; N, 9.64.