About tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane
tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane (PubChem CID 134950613) has the molecular formula C28H39F3O2Si
and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane |
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| PubChem CID | 134950613 |
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| Molecular Formula | C28H39F3O2Si |
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| Molecular Weight | 492.70 g/mol |
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| Exact Mass | 492.27 |
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| IUPAC Name | tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane |
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| SMILES | COc1ccc(CC(/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C28H39F3O2Si/c1-26(2,3)34(7,8)33-20-27(4,5)18-17-23(19-21-9-15-25(32-6)16-10-21)22-11-13-24(14-12-22)28(29,30)31/h9-18,23H,19-20H2,1-8H3/b18-17+ |
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| InChIKey | UOGABZXXQFXPGZ-ISLYRVAYSA-N |
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| XLogP | 8.64 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.70 |
| LogP ≤ 5 | 8.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane (CID 134950613) is tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane is COc1ccc(CC(/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?
The InChIKey is UOGABZXXQFXPGZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H39F3O2Si/c1-26(2,3)34(7,8)33-20-27(4,5)18-17-23(19-21-9-15-25(32-6)16-10-21)22-11-13-24(14-12-22)28(29,30)31/h9-18,23H,19-20H2,1-8H3/b18-17+.
What are the key properties of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?
tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane has a molecular weight of 492.70 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane is sourced from PubChem (CID 134950613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).