About methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (PubChem CID 58386958) has the molecular formula C28H37N3O4Si
and a molecular weight of 507.71 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.
Molecular Properties
| Compound Name | methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate |
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| PubChem CID | 58386958 |
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| Molecular Formula | C28H37N3O4Si |
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| Molecular Weight | 507.71 g/mol |
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| Exact Mass | 507.26 |
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| IUPAC Name | methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate |
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| SMILES | COC(=O)C(C)c1ccc(CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1 |
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| InChI | InChI=1S/C28H37N3O4Si/c1-20(28(33)34-2)22-11-12-23(25(15-22)21-9-7-6-8-10-21)16-26(32)27-30-24(17-29)18-31(27)19-35-13-14-36(3,4)5/h9,11-12,15,18,20H,6-8,10,13-14,16,19H2,1-5H3 |
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| InChIKey | VIYFPWJYZXQRDD-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 94.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.71 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (CID 58386958) is methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1.
What is the InChIKey of methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The InChIKey is VIYFPWJYZXQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4Si/c1-20(28(33)34-2)22-11-12-23(25(15-22)21-9-7-6-8-10-21)16-26(32)27-30-24(17-29)18-31(27)19-35-13-14-36(3,4)5/h9,11-12,15,18,20H,6-8,10,13-14,16,19H2,1-5H3.
What are the key properties of methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate has a molecular weight of 507.71 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate is sourced from PubChem (CID 58386958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).