About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate (PubChem CID 155243556) has the molecular formula C24H31N3O5
and a molecular weight of 441.53 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate |
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| PubChem CID | 155243556 |
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| Molecular Formula | C24H31N3O5 |
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| Molecular Weight | 441.53 g/mol |
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| Exact Mass | 441.23 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate |
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| SMILES | COCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C |
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| InChI | InChI=1S/C24H31N3O5/c1-16-17(2)26-27(6)21(16)22(31-15-32-23(28)30-13-12-29-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5/h8-11H,12-13,15H2,1-7H3/b22-20- |
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| InChIKey | PXRAVWXYQQYSLX-XDOYNYLZSA-N |
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| XLogP | 4.50 |
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| TPSA | 95.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.53 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate (CID 155243556) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate is COCCOC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate?
The InChIKey is PXRAVWXYQQYSLX-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16-17(2)26-27(6)21(16)22(31-15-32-23(28)30-13-12-29-7)20(14-25)18-8-10-19(11-9-18)24(3,4)5/h8-11H,12-13,15H2,1-7H3/b22-20-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate has a molecular weight of 441.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate is sourced from PubChem (CID 155243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).