About [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane
[5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane (PubChem CID 46933587) has the molecular formula C31H39BrO6Si
and a molecular weight of 615.64 g/mol. Its IUPAC name is [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane.
Molecular Properties
| Compound Name | [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane |
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| PubChem CID | 46933587 |
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| Molecular Formula | C31H39BrO6Si |
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| Molecular Weight | 615.64 g/mol |
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| Exact Mass | 614.17 |
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| IUPAC Name | [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane |
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| SMILES | COc1ccc(/C(=C/c2ccc(OC)c(O[Si](C)(C)C(C)(C)C)c2)c2cc(OC)c(OC)c(OC)c2Br)cc1 |
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| InChI | InChI=1S/C31H39BrO6Si/c1-31(2,3)39(9,10)38-26-18-20(11-16-25(26)34-5)17-23(21-12-14-22(33-4)15-13-21)24-19-27(35-6)29(36-7)30(37-8)28(24)32/h11-19H,1-10H3/b23-17- |
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| InChIKey | KRUCTNNBPRLAKS-QJOMJCCJSA-N |
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| XLogP | 8.47 |
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| TPSA | 55.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.64 |
| LogP ≤ 5 | 8.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane (CID 46933587) is [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane is COc1ccc(/C(=C/c2ccc(OC)c(O[Si](C)(C)C(C)(C)C)c2)c2cc(OC)c(OC)c(OC)c2Br)cc1.
What is the InChIKey of [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane?
The InChIKey is KRUCTNNBPRLAKS-QJOMJCCJSA-N. The full InChI is InChI=1S/C31H39BrO6Si/c1-31(2,3)39(9,10)38-26-18-20(11-16-25(26)34-5)17-23(21-12-14-22(33-4)15-13-21)24-19-27(35-6)29(36-7)30(37-8)28(24)32/h11-19H,1-10H3/b23-17-.
What are the key properties of [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane?
[5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane has a molecular weight of 615.64 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 46933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).