About [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate
[2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate (PubChem CID 141264194) has the molecular formula C44H48O3Si
and a molecular weight of 652.95 g/mol. Its IUPAC name is [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate.
Molecular Properties
| Compound Name | [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate |
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| PubChem CID | 141264194 |
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| Molecular Formula | C44H48O3Si |
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| Molecular Weight | 652.95 g/mol |
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| Exact Mass | 652.34 |
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| IUPAC Name | [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate |
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| SMILES | CC(C)(C)[Si](O/C=C/c1ccc(-c2ccc(OC(=O)C3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C44H48O3Si/c1-43(2,3)48(38-10-6-4-7-11-38,39-12-8-5-9-13-39)46-23-22-31-14-16-35(17-15-31)37-20-21-41(47-42(45)36-18-19-36)40(27-37)44-28-32-24-33(29-44)26-34(25-32)30-44/h4-17,20-23,27,32-34,36H,18-19,24-26,28-30H2,1-3H3/b23-22+ |
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| InChIKey | RABKZHCQKLVSOO-GHVJWSGMSA-N |
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| XLogP | 9.68 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.95 |
| LogP ≤ 5 | 9.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate (CID 141264194) is [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate is CC(C)(C)[Si](O/C=C/c1ccc(-c2ccc(OC(=O)C3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate?
The InChIKey is RABKZHCQKLVSOO-GHVJWSGMSA-N. The full InChI is InChI=1S/C44H48O3Si/c1-43(2,3)48(38-10-6-4-7-11-38,39-12-8-5-9-13-39)46-23-22-31-14-16-35(17-15-31)37-20-21-41(47-42(45)36-18-19-36)40(27-37)44-28-32-24-33(29-44)26-34(25-32)30-44/h4-17,20-23,27,32-34,36H,18-19,24-26,28-30H2,1-3H3/b23-22+.
What are the key properties of [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate?
[2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate has a molecular weight of 652.95 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-4-[4-[(E)-2-[tert-butyl(diphenyl)silyl]oxyethenyl]phenyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 141264194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).