About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate (PubChem CID 155243866) has the molecular formula C28H37N3O3
and a molecular weight of 463.62 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate |
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| PubChem CID | 155243866 |
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| Molecular Formula | C28H37N3O3 |
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| Molecular Weight | 463.62 g/mol |
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| Exact Mass | 463.28 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate |
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| SMILES | CCn1nc(C)c(C)c1/C(OCOC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C28H37N3O3/c1-7-31-25(19(2)20(3)30-31)26(33-18-34-27(32)22-11-9-8-10-12-22)24(17-29)21-13-15-23(16-14-21)28(4,5)6/h13-16,22H,7-12,18H2,1-6H3/b26-24- |
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| InChIKey | KNOHLWRDBNLWNR-LCUIJRPUSA-N |
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| XLogP | 6.31 |
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| TPSA | 77.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.62 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate (CID 155243866) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate is CCn1nc(C)c(C)c1/C(OCOC(=O)C1CCCCC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
The InChIKey is KNOHLWRDBNLWNR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-7-31-25(19(2)20(3)30-31)26(33-18-34-27(32)22-11-9-8-10-12-22)24(17-29)21-13-15-23(16-14-21)28(4,5)6/h13-16,22H,7-12,18H2,1-6H3/b26-24-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate has a molecular weight of 463.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl cyclohexanecarboxylate is sourced from PubChem (CID 155243866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).