About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate (PubChem CID 155243512) has the molecular formula C29H34ClN3O3
and a molecular weight of 508.06 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate.
Molecular Properties
| Compound Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate |
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| PubChem CID | 155243512 |
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| Molecular Formula | C29H34ClN3O3 |
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| Molecular Weight | 508.06 g/mol |
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| Exact Mass | 507.23 |
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| IUPAC Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate |
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| SMILES | CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C=N\C)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C29H34ClN3O3/c1-8-33-26(25(30)19(2)32-33)27(35-20(3)36-28(34)22-12-10-9-11-13-22)24(18-31-7)21-14-16-23(17-15-21)29(4,5)6/h9-18,20H,8H2,1-7H3/b27-24-,31-18+ |
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| InChIKey | HESWBQXIDCINLD-GYKKLVGRSA-N |
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| XLogP | 6.95 |
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| TPSA | 65.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.06 |
| LogP ≤ 5 | 6.95 |
| 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': '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 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate (CID 155243512) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate is CCn1nc(C)c(Cl)c1/C(OC(C)OC(=O)c1ccccc1)=C(\C=N\C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?
The InChIKey is HESWBQXIDCINLD-GYKKLVGRSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-8-33-26(25(30)19(2)32-33)27(35-20(3)36-28(34)22-12-10-9-11-13-22)24(18-31-7)21-14-16-23(17-15-21)29(4,5)6/h9-18,20H,8H2,1-7H3/b27-24-,31-18+.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate has a molecular weight of 508.06 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate is sourced from PubChem (CID 155243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).