About [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate (PubChem CID 155243141) has the molecular formula C26H35N3O4
and a molecular weight of 453.58 g/mol. Its IUPAC name is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate.
Molecular Properties
| Compound Name | [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate |
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| PubChem CID | 155243141 |
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| Molecular Formula | C26H35N3O4 |
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| Molecular Weight | 453.58 g/mol |
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| Exact Mass | 453.26 |
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| IUPAC Name | [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate |
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| SMILES | CCC(C)COC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C |
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| InChI | InChI=1S/C26H35N3O4/c1-8-17(2)15-31-25(30)33-16-32-24(22-13-18(3)28-29(22)7)23(21-14-27-21)19-9-11-20(12-10-19)26(4,5)6/h9-14,17,21H,8,15-16H2,1-7H3/b24-23+ |
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| InChIKey | GDERFEUUCCMBAR-WCWDXBQESA-N |
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| XLogP | 5.52 |
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| TPSA | 74.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 453.58 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', '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-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate?
The IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate (CID 155243141) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate.
What is the SMILES notation for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate?
The canonical SMILES for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate is CCC(C)COC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C.
What is the InChIKey of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate?
The InChIKey is GDERFEUUCCMBAR-WCWDXBQESA-N. The full InChI is InChI=1S/C26H35N3O4/c1-8-17(2)15-31-25(30)33-16-32-24(22-13-18(3)28-29(22)7)23(21-14-27-21)19-9-11-20(12-10-19)26(4,5)6/h9-14,17,21H,8,15-16H2,1-7H3/b24-23+.
What are the key properties of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate?
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate has a molecular weight of 453.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate is sourced from PubChem (CID 155243141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).