About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate (PubChem CID 155243446) has the molecular formula C28H30ClN3O3
and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate.
Molecular Properties
| Compound Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate |
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| PubChem CID | 155243446 |
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| Molecular Formula | C28H30ClN3O3 |
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| Molecular Weight | 492.02 g/mol |
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| Exact Mass | 491.20 |
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| IUPAC Name | 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate |
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| SMILES | Cc1nn(C)c(/C(OC(C)OC(=O)Cc2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl |
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| InChI | InChI=1S/C28H30ClN3O3/c1-18-25(29)26(32(6)31-18)27(23(17-30)21-12-14-22(15-13-21)28(3,4)5)35-19(2)34-24(33)16-20-10-8-7-9-11-20/h7-15,19H,16H2,1-6H3/b27-23- |
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| InChIKey | HWINGVYSVSBBBS-VYIQYICTSA-N |
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| XLogP | 6.22 |
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| TPSA | 77.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.02 |
| LogP ≤ 5 | 6.22 |
| 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': '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 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate (CID 155243446) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate is Cc1nn(C)c(/C(OC(C)OC(=O)Cc2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate?
The InChIKey is HWINGVYSVSBBBS-VYIQYICTSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-18-25(29)26(32(6)31-18)27(23(17-30)21-12-14-22(15-13-21)28(3,4)5)35-19(2)34-24(33)16-20-10-8-7-9-11-20/h7-15,19H,16H2,1-6H3/b27-23-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate has a molecular weight of 492.02 g/mol, XLogP of 6.22, 7 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-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate is sourced from PubChem (CID 155243446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).