About butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate
butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate (PubChem CID 59623030) has the molecular formula C42H47N3O3
and a molecular weight of 641.86 g/mol. Its IUPAC name is butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate.
Molecular Properties
| Compound Name | butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate |
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| PubChem CID | 59623030 |
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| Molecular Formula | C42H47N3O3 |
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| Molecular Weight | 641.86 g/mol |
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| Exact Mass | 641.36 |
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| IUPAC Name | butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate |
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| SMILES | CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 |
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| InChI | InChI=1S/C42H47N3O3/c1-5-7-27-48-40(46)35(28-30(3)31-17-11-8-12-18-31)29-42(4,6-2)41(47)43-36-25-23-34(24-26-36)39-44-37(32-19-13-9-14-20-32)38(45-39)33-21-15-10-16-22-33/h8-26,30,35H,5-7,27-29H2,1-4H3,(H,43,47)(H,44,45) |
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| InChIKey | JKTKVFUNELOXIC-UHFFFAOYSA-N |
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| XLogP | 10.31 |
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| TPSA | 84.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.86 |
| LogP ≤ 5 | 10.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate?
The IUPAC name of butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate (CID 59623030) is butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate.
What is the SMILES notation for butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate?
The canonical SMILES for butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate is CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate?
The InChIKey is JKTKVFUNELOXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O3/c1-5-7-27-48-40(46)35(28-30(3)31-17-11-8-12-18-31)29-42(4,6-2)41(47)43-36-25-23-34(24-26-36)39-44-37(32-19-13-9-14-20-32)38(45-39)33-21-15-10-16-22-33/h8-26,30,35H,5-7,27-29H2,1-4H3,(H,43,47)(H,44,45).
What are the key properties of butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate?
butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate has a molecular weight of 641.86 g/mol, XLogP of 10.31, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]carbamoyl]-4-methyl-2-(2-phenylpropyl)hexanoate is sourced from PubChem (CID 59623030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).