About 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 166173162) has the molecular formula C32H49NO7Si2
and a molecular weight of 615.92 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 166173162 |
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| Molecular Formula | C32H49NO7Si2 |
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| Molecular Weight | 615.92 g/mol |
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| Exact Mass | 615.30 |
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| IUPAC Name | 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane |
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| SMILES | COc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1CC=C(C)C |
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| InChI | InChI=1S/C32H49NO7Si2/c1-25(2)10-14-29-27(21-28(22-32(29)36-3)39-23-37-16-18-41(4,5)6)13-11-26-12-15-31(30(20-26)33(34)35)40-24-38-17-19-42(7,8)9/h10-13,15,20-22H,14,16-19,23-24H2,1-9H3/b13-11+ |
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| InChIKey | PIQNFJWCLSPNNN-ACCUITESSA-N |
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| XLogP | 8.66 |
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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 | 18 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.92 |
| LogP ≤ 5 | 8.66 |
| 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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Analyze 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (CID 166173162) is 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is COc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1CC=C(C)C.
What is the InChIKey of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is PIQNFJWCLSPNNN-ACCUITESSA-N. The full InChI is InChI=1S/C32H49NO7Si2/c1-25(2)10-14-29-27(21-28(22-32(29)36-3)39-23-37-16-18-41(4,5)6)13-11-26-12-15-31(30(20-26)33(34)35)40-24-38-17-19-42(7,8)9/h10-13,15,20-22H,14,16-19,23-24H2,1-9H3/b13-11+.
What are the key properties of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 615.92 g/mol, XLogP of 8.66, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166173162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).