About [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate (PubChem CID 155243308) 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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate.
Molecular Properties
| Compound Name | [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate |
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| PubChem CID | 155243308 |
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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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate |
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| SMILES | CCn1nc(C)c(C)c1/C(OCOC(=O)OCC(C)C)=C(\C=N\C)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C27H39N3O4/c1-10-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-16-18(2)3)23(15-28-9)21-11-13-22(14-12-21)27(6,7)8/h11-15,18H,10,16-17H2,1-9H3/b25-23-,28-15+ |
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| InChIKey | IRGMCGGSOKTSGE-VYFPCMIQSA-N |
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| XLogP | 6.17 |
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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 | 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 | 6.17 |
| 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'}, {'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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate (CID 155243308) is [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate is CCn1nc(C)c(C)c1/C(OCOC(=O)OCC(C)C)=C(\C=N\C)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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?
The InChIKey is IRGMCGGSOKTSGE-VYFPCMIQSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-10-30-24(19(4)20(5)29-30)25(33-17-34-26(31)32-16-18(2)3)23(15-28-9)21-11-13-22(14-12-21)27(6,7)8/h11-15,18H,10,16-17H2,1-9H3/b25-23-,28-15+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate has a molecular weight of 469.63 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 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-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 155243308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).