About methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 5291849) has the molecular formula C23H22N2O7
and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.
Molecular Properties
| Compound Name | methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate |
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| PubChem CID | 5291849 |
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| Molecular Formula | C23H22N2O7 |
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| Molecular Weight | 438.44 g/mol |
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| Exact Mass | 438.14 |
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| IUPAC Name | methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate |
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| SMILES | CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)o1 |
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| InChI | InChI=1S/C23H22N2O7/c1-4-31-23(29)21(27)24-13-17-11-10-16(32-17)12-18-20(26)19(22(28)30-3)14(2)25(18)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27)/b18-12+ |
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| InChIKey | KIGQCMMNTYEGTE-LDADJPATSA-N |
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| XLogP | 2.34 |
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| TPSA | 115.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 438.44 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (CID 5291849) is methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)o1.
What is the InChIKey of methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The InChIKey is KIGQCMMNTYEGTE-LDADJPATSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-31-23(29)21(27)24-13-17-11-10-16(32-17)12-18-20(26)19(22(28)30-3)14(2)25(18)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27)/b18-12+.
What are the key properties of methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5291849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).