About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate (PubChem CID 11478946) has the molecular formula C30H28ClN7O5
and a molecular weight of 602.05 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate.
Molecular Properties
| Compound Name | [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate |
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| PubChem CID | 11478946 |
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| Molecular Formula | C30H28ClN7O5 |
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| Molecular Weight | 602.05 g/mol |
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| Exact Mass | 601.18 |
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| IUPAC Name | [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate |
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| SMILES | CCCCc1nc(Cl)c(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
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| InChI | InChI=1S/C30H28ClN7O5/c1-2-3-8-27-32-28(31)26(19-42-30(39)23-15-11-21(12-16-23)18-43-38(40)41)37(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29-33-35-36-34-29/h4-7,9-16H,2-3,8,17-19H2,1H3,(H,33,34,35,36) |
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| InChIKey | WDKMHDPATXJWEF-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 150.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.05 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate?
The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate (CID 11478946) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate?
The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate is CCCCc1nc(Cl)c(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate?
The InChIKey is WDKMHDPATXJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O5/c1-2-3-8-27-32-28(31)26(19-42-30(39)23-15-11-21(12-16-23)18-43-38(40)41)37(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29-33-35-36-34-29/h4-7,9-16H,2-3,8,17-19H2,1H3,(H,33,34,35,36).
What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate?
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate has a molecular weight of 602.05 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 11478946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).