About [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate
[3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate (PubChem CID 58386920) has the molecular formula C31H41N3O6Si
and a molecular weight of 579.77 g/mol. Its IUPAC name is [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate.
Molecular Properties
| Compound Name | [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate |
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| PubChem CID | 58386920 |
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| Molecular Formula | C31H41N3O6Si |
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| Molecular Weight | 579.77 g/mol |
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| Exact Mass | 579.28 |
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| IUPAC Name | [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate |
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| SMILES | CC(=O)OCC(COC(C)=O)c1ccc(CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1 |
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| InChI | InChI=1S/C31H41N3O6Si/c1-22(35)39-19-27(20-40-23(2)36)25-11-12-26(29(15-25)24-9-7-6-8-10-24)16-30(37)31-33-28(17-32)18-34(31)21-38-13-14-41(3,4)5/h9,11-12,15,18,27H,6-8,10,13-14,16,19-21H2,1-5H3 |
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| InChIKey | WKNBUFPWAUWIDH-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 120.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.77 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate (CID 58386920) is [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate is CC(=O)OCC(COC(C)=O)c1ccc(CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1.
What is the InChIKey of [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate?
The InChIKey is WKNBUFPWAUWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6Si/c1-22(35)39-19-27(20-40-23(2)36)25-11-12-26(29(15-25)24-9-7-6-8-10-24)16-30(37)31-33-28(17-32)18-34(31)21-38-13-14-41(3,4)5/h9,11-12,15,18,27H,6-8,10,13-14,16,19-21H2,1-5H3.
What are the key properties of [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate?
[3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate has a molecular weight of 579.77 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate is sourced from PubChem (CID 58386920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).