About (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 140868895) has the molecular formula C45H49FN2O2Si
and a molecular weight of 696.98 g/mol. Its IUPAC name is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
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| PubChem CID | 140868895 |
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| Molecular Formula | C45H49FN2O2Si |
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| Molecular Weight | 696.98 g/mol |
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| Exact Mass | 696.35 |
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| IUPAC Name | (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
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| SMILES | CC(C)(C)[Si](C)(C)OC12CCC(C(=O)/C=C/c3c(F)cccc3-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)(CC1)CC2 |
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| InChI | InChI=1S/C45H49FN2O2Si/c1-42(2,3)51(4,5)50-44-29-26-43(27-30-44,28-31-44)41(49)25-24-37-38(22-15-23-39(37)46)40-32-48(33-47-40)45(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,32-33H,26-31H2,1-5H3/b25-24+ |
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| InChIKey | NUOIQDAMNAULCO-OCOZRVBESA-N |
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| XLogP | 11.23 |
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| TPSA | 44.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.98 |
| LogP ≤ 5 | 11.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Analyze (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 140868895) is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is CC(C)(C)[Si](C)(C)OC12CCC(C(=O)/C=C/c3c(F)cccc3-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)(CC1)CC2.
What is the InChIKey of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is NUOIQDAMNAULCO-OCOZRVBESA-N. The full InChI is InChI=1S/C45H49FN2O2Si/c1-42(2,3)51(4,5)50-44-29-26-43(27-30-44,28-31-44)41(49)25-24-37-38(22-15-23-39(37)46)40-32-48(33-47-40)45(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,32-33H,26-31H2,1-5H3/b25-24+.
What are the key properties of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 696.98 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).