About [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate
[4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (PubChem CID 68659228) has the molecular formula C25H32F2O5SSi
and a molecular weight of 510.68 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.
Molecular Properties
| Compound Name | [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate |
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| PubChem CID | 68659228 |
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| Molecular Formula | C25H32F2O5SSi |
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| Molecular Weight | 510.68 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate |
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| SMILES | CC(=O)OCC(=C(CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3 |
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| InChIKey | XDQARTQNZAYIGL-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.68 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (CID 68659228) is [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is CC(=O)OCC(=C(CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The InChIKey is XDQARTQNZAYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
[4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate has a molecular weight of 510.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is sourced from PubChem (CID 68659228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).