About ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate
ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 87538728) has the molecular formula C40H40F6O6S2
and a molecular weight of 794.88 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate.
Molecular Properties
| Compound Name | ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate |
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| PubChem CID | 87538728 |
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| Molecular Formula | C40H40F6O6S2 |
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| Molecular Weight | 794.88 g/mol |
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| Exact Mass | 794.22 |
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| IUPAC Name | ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate |
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| SMILES | CCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)OCC)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F |
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| InChI | InChI=1S/C40H40F6O6S2/c1-3-49-37(47)25-51-35-19-17-31(23-33(35)39(41,42)43)53-21-5-7-27-9-13-29(14-10-27)30-15-11-28(12-16-30)8-6-22-54-32-18-20-36(34(24-32)40(44,45)46)52-26-38(48)50-4-2/h9-20,23-24H,3-8,21-22,25-26H2,1-2H3 |
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| InChIKey | UESLIZZGLBOJPV-UHFFFAOYSA-N |
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| XLogP | 10.72 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 794.88 |
| LogP ≤ 5 | 10.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate (CID 87538728) is ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate is CCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)OCC)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is UESLIZZGLBOJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F6O6S2/c1-3-49-37(47)25-51-35-19-17-31(23-33(35)39(41,42)43)53-21-5-7-27-9-13-29(14-10-27)30-15-11-28(12-16-30)8-6-22-54-32-18-20-36(34(24-32)40(44,45)46)52-26-38(48)50-4-2/h9-20,23-24H,3-8,21-22,25-26H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate?
ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 794.88 g/mol, XLogP of 10.72, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 87538728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).