About [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
[2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 87532465) has the molecular formula C38H22Cl2F6N4O7
and a molecular weight of 831.51 g/mol. Its IUPAC name is [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
Molecular Properties
| Compound Name | [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate |
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| PubChem CID | 87532465 |
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| Molecular Formula | C38H22Cl2F6N4O7 |
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| Molecular Weight | 831.51 g/mol |
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| Exact Mass | 830.08 |
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| IUPAC Name | [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate |
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| SMILES | O=C(COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)OC(=O)COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1 |
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| InChI | InChI=1S/C38H22Cl2F6N4O7/c39-25-5-1-3-7-27(25)49-29(17-31(47-49)37(41,42)43)21-9-13-23(14-10-21)35(53)55-19-33(51)57-34(52)20-56-36(54)24-15-11-22(12-16-24)30-18-32(38(44,45)46)48-50(30)28-8-4-2-6-26(28)40/h1-18H,19-20H2 |
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| InChIKey | XINIPXYFNRZCFB-UHFFFAOYSA-N |
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| XLogP | 8.82 |
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| TPSA | 131.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 831.51 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 87532465) is [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is O=C(COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)OC(=O)COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is XINIPXYFNRZCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Cl2F6N4O7/c39-25-5-1-3-7-27(25)49-29(17-31(47-49)37(41,42)43)21-9-13-23(14-10-21)35(53)55-19-33(51)57-34(52)20-56-36(54)24-15-11-22(12-16-24)30-18-32(38(44,45)46)48-50(30)28-8-4-2-6-26(28)40/h1-18H,19-20H2.
What are the key properties of [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
[2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 831.51 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyacetyl]oxy-2-oxoethyl] 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 87532465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).