About [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate (PubChem CID 155243383) has the molecular formula C27H39N3O4
and a molecular weight of 469.63 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate |
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| PubChem CID | 155243383 |
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| Molecular Formula | C27H39N3O4 |
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| Molecular Weight | 469.63 g/mol |
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| Exact Mass | 469.29 |
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| IUPAC Name | [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate |
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| SMILES | [H]/N=C/C(=C(/OCOC(=O)OCCC(C)C)c1c(C)c(C)nn1CC)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C27H39N3O4/c1-9-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-15-14-18(2)3)23(16-28)21-10-12-22(13-11-21)27(6,7)8/h10-13,16,18,28H,9,14-15,17H2,1-8H3/b25-23-,28-16+ |
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| InChIKey | SNDVPBJNECSBQQ-XLFVIZOISA-N |
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| XLogP | 6.51 |
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| TPSA | 86.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 469.63 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 1 |
| 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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate (CID 155243383) is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate is [H]/N=C/C(=C(/OCOC(=O)OCCC(C)C)c1c(C)c(C)nn1CC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate?
The InChIKey is SNDVPBJNECSBQQ-XLFVIZOISA-N. The full InChI is InChI=1S/C27H39N3O4/c1-9-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-15-14-18(2)3)23(16-28)21-10-12-22(13-11-21)27(6,7)8/h10-13,16,18,28H,9,14-15,17H2,1-8H3/b25-23-,28-16+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate has a molecular weight of 469.63 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate is sourced from PubChem (CID 155243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).