About (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 140706339) has the molecular formula C43H47FN2O2Si
and a molecular weight of 670.95 g/mol. Its IUPAC name is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
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| PubChem CID | 140706339 |
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| Molecular Formula | C43H47FN2O2Si |
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| Molecular Weight | 670.95 g/mol |
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| Exact Mass | 670.34 |
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| IUPAC Name | (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
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| SMILES | CC(C)(C)[Si](C)(C)OC1CCC(C(=O)/C=C/c2cccc(F)c2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1 |
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| InChI | InChI=1S/C43H47FN2O2Si/c1-42(2,3)49(4,5)48-37-27-24-32(25-28-37)40(47)29-26-33-16-15-23-38(44)41(33)39-30-46(31-45-39)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-23,26,29-32,37H,24-25,27-28H2,1-5H3/b29-26+ |
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| InChIKey | KJHPUWYJMGZOFP-PBBVDAKRSA-N |
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| XLogP | 10.69 |
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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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.95 |
| LogP ≤ 5 | 10.69 |
| 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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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 140706339) is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is CC(C)(C)[Si](C)(C)OC1CCC(C(=O)/C=C/c2cccc(F)c2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is KJHPUWYJMGZOFP-PBBVDAKRSA-N. The full InChI is InChI=1S/C43H47FN2O2Si/c1-42(2,3)49(4,5)48-37-27-24-32(25-28-37)40(47)29-26-33-16-15-23-38(44)41(33)39-30-46(31-45-39)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-23,26,29-32,37H,24-25,27-28H2,1-5H3/b29-26+.
What are the key properties of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 670.95 g/mol, XLogP of 10.69, 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]oxycyclohexyl]-3-[3-fluoro-2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140706339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).