methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate

C41H44Cl2N4O4 — CID 162371540

About methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate

methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate (PubChem CID 162371540) has the molecular formula C41H44Cl2N4O4 and a molecular weight of 727.73 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate
• PubChem CID: 162371540
• Molecular Formula: C41H44Cl2N4O4
• Molecular Weight: 727.73 g/mol
• Exact Mass: 726.27
• IUPAC Name: methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(Cc2ccccc2C(=O)OC)CC1
• InChI: InChI=1S/C41H44Cl2N4O4/c1-6-51-35-25-30(41(2,3)4)15-20-34(35)38-44-36(27-11-16-31(42)17-12-27)37(28-13-18-32(43)19-14-28)47(38)40(49)46-23-21-45(22-24-46)26-29-9-7-8-10-33(29)39(48)50-5/h7-20,25,36-37H,6,21-24,26H2,1-5H3
• InChIKey: LSEPNKIFDLTBHW-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 74.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate (CID 162371540) is methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate is CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(Cc2ccccc2C(=O)OC)CC1.

What is the InChIKey of methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate?

The InChIKey is LSEPNKIFDLTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44Cl2N4O4/c1-6-51-35-25-30(41(2,3)4)15-20-34(35)38-44-36(27-11-16-31(42)17-12-27)37(28-13-18-32(43)19-14-28)47(38)40(49)46-23-21-45(22-24-46)26-29-9-7-8-10-33(29)39(48)50-5/h7-20,25,36-37H,6,21-24,26H2,1-5H3.

What are the key properties of methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate?

methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 727.73 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 162371540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).