About [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
[3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 58653775) has the molecular formula C23H39BrFNO3Si2
and a molecular weight of 532.64 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane.
Molecular Properties
| Compound Name | [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane |
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| PubChem CID | 58653775 |
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| Molecular Formula | C23H39BrFNO3Si2 |
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| Molecular Weight | 532.64 g/mol |
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| Exact Mass | 531.16 |
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| IUPAC Name | [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CC(c2ccc(Br)c(F)c2)=NO1 |
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| InChI | InChI=1S/C23H39BrFNO3Si2/c1-21(2,3)30(7,8)27-15-23(16-28-31(9,10)22(4,5)6)14-20(26-29-23)17-11-12-18(24)19(25)13-17/h11-13H,14-16H2,1-10H3 |
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| InChIKey | SVLQQAYEOLYNAV-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 40.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.64 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane (CID 58653775) is [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CC(c2ccc(Br)c(F)c2)=NO1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is SVLQQAYEOLYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrFNO3Si2/c1-21(2,3)30(7,8)27-15-23(16-28-31(9,10)22(4,5)6)14-20(26-29-23)17-11-12-18(24)19(25)13-17/h11-13H,14-16H2,1-10H3.
What are the key properties of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?
[3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 532.64 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58653775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).