About 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (PubChem CID 86746551) has the molecular formula C28H34N2O7S
and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.
Molecular Properties
| Compound Name | 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate |
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| PubChem CID | 86746551 |
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| Molecular Formula | C28H34N2O7S |
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| Molecular Weight | 542.65 g/mol |
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| Exact Mass | 542.21 |
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| IUPAC Name | 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate |
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| SMILES | CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1.CCOC(=O)C(Cc1cccs1)C(=O)O |
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| InChI | InChI=1S/C18H22N2O3.C10H12O4S/c1-3-5-6-17-19-11-16(13-21)20(17)12-14-7-9-15(10-8-14)18(22)23-4-2;1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h7-11,13H,3-6,12H2,1-2H3;3-5,8H,2,6H2,1H3,(H,11,12) |
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| InChIKey | HGPDRJPZKWZRIN-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 124.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.65 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (CID 86746551) is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The canonical SMILES for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1.CCOC(=O)C(Cc1cccs1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The InChIKey is HGPDRJPZKWZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C10H12O4S/c1-3-5-6-17-19-11-16(13-21)20(17)12-14-7-9-15(10-8-14)18(22)23-4-2;1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h7-11,13H,3-6,12H2,1-2H3;3-5,8H,2,6H2,1H3,(H,11,12).
What are the key properties of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate has a molecular weight of 542.65 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 86746551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).