[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone

C₃₅H₄₂Cl₂N₄O₂ — CID 139445339

About [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone

[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 139445339) has the molecular formula C₃₅H₄₂Cl₂N₄O₂ and a molecular weight of 621.65 g/mol. Its IUPAC name is [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 139445339
• Molecular Formula: C₃₅H₄₂Cl₂N₄O₂
• Molecular Weight: 621.65 g/mol
• Exact Mass: 620.27
• IUPAC Name: [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C35H42Cl2N4O2/c1-8-43-30-23-26(33(2,3)4)13-18-29(30)31-38-34(5,24-9-14-27(36)15-10-24)35(6,25-11-16-28(37)17-12-25)41(31)32(42)40-21-19-39(7)20-22-40/h9-18,23H,8,19-22H2,1-7H3
• InChIKey: IRFRWLCOYSRMRO-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 48.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 139445339) is [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone is CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C)CC1.

What is the InChIKey of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is IRFRWLCOYSRMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4O2/c1-8-43-30-23-26(33(2,3)4)13-18-29(30)31-38-34(5,24-9-14-27(36)15-10-24)35(6,25-11-16-28(37)17-12-25)41(31)32(42)40-21-19-39(7)20-22-40/h9-18,23H,8,19-22H2,1-7H3.

What are the key properties of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone?

[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 621.65 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 139445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139445339 — identifiers, structure, computed properties (public domain)

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