About tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate
tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate (PubChem CID 160612284) has the molecular formula C27H34N2O7
and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate |
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| PubChem CID | 160612284 |
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| Molecular Formula | C27H34N2O7 |
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| Molecular Weight | 498.58 g/mol |
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| Exact Mass | 498.24 |
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| IUPAC Name | tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate |
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| SMILES | Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(C#CCOCCOCCCC(=O)OC(C)(C)C)c21 |
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| InChI | InChI=1S/C27H34N2O7/c1-27(2,3)36-24(32)11-7-15-35-17-16-34-14-6-9-19-8-5-10-22-25(19)28(4)26(33)29(22)21-13-12-20(30)18-23(21)31/h5,8,10,21H,7,11-18H2,1-4H3 |
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| InChIKey | ZYRPACGWDCCXKC-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 105.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.58 |
| LogP ≤ 5 | 2.71 |
| 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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate (CID 160612284) is tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate is Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(C#CCOCCOCCCC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate?
The InChIKey is ZYRPACGWDCCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-27(2,3)36-24(32)11-7-15-35-17-16-34-14-6-9-19-8-5-10-22-25(19)28(4)26(33)29(22)21-13-12-20(30)18-23(21)31/h5,8,10,21H,7,11-18H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate?
tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate has a molecular weight of 498.58 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]butanoate is sourced from PubChem (CID 160612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).