About 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 166173125) has the molecular formula C28H42BrNO7Si2
and a molecular weight of 640.72 g/mol. Its IUPAC name is 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 166173125 |
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| Molecular Formula | C28H42BrNO7Si2 |
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| Molecular Weight | 640.72 g/mol |
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| Exact Mass | 639.17 |
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| IUPAC Name | 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane |
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| SMILES | CCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc([N+](=O)[O-])c(OCOCC[Si](C)(C)C)c2)c1Br |
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| InChI | InChI=1S/C28H42BrNO7Si2/c1-8-35-27-19-24(36-20-33-13-15-38(2,3)4)18-23(28(27)29)11-9-22-10-12-25(30(31)32)26(17-22)37-21-34-14-16-39(5,6)7/h9-12,17-19H,8,13-16,20-21H2,1-7H3/b11-9+ |
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| InChIKey | AYABGYRJGBTZFQ-PKNBQFBNSA-N |
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| XLogP | 8.31 |
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| TPSA | 89.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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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 | 640.72 |
| LogP ≤ 5 | 8.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (CID 166173125) is 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is CCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc([N+](=O)[O-])c(OCOCC[Si](C)(C)C)c2)c1Br.
What is the InChIKey of 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is AYABGYRJGBTZFQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H42BrNO7Si2/c1-8-35-27-19-24(36-20-33-13-15-38(2,3)4)18-23(28(27)29)11-9-22-10-12-25(30(31)32)26(17-22)37-21-34-14-16-39(5,6)7/h9-12,17-19H,8,13-16,20-21H2,1-7H3/b11-9+.
What are the key properties of 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 640.72 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166173125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).