About methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (PubChem CID 126190379) has the molecular formula C28H24FN3O6
and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.
Molecular Properties
| Compound Name | methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate |
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| PubChem CID | 126190379 |
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| Molecular Formula | C28H24FN3O6 |
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| Molecular Weight | 517.51 g/mol |
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| Exact Mass | 517.16 |
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| IUPAC Name | methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate |
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| SMILES | COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O |
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| InChI | InChI=1S/C28H24FN3O6/c1-16-4-10-20(11-5-16)32-17(2)24(28(36)37-3)25(33)23(32)14-21-12-13-22(38-21)15-30-26(34)27(35)31-19-8-6-18(29)7-9-19/h4-14H,15H2,1-3H3,(H,30,34)(H,31,35)/b23-14+ |
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| InChIKey | FHFZNUWKTGXTMN-OEAKJJBVSA-N |
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| XLogP | 3.86 |
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| TPSA | 117.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 517.51 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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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Analyze methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate (CID 126190379) is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O.
What is the InChIKey of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
The InChIKey is FHFZNUWKTGXTMN-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H24FN3O6/c1-16-4-10-20(11-5-16)32-17(2)24(28(36)37-3)25(33)23(32)14-21-12-13-22(38-21)15-30-26(34)27(35)31-19-8-6-18(29)7-9-19/h4-14H,15H2,1-3H3,(H,30,34)(H,31,35)/b23-14+.
What are the key properties of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate?
methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126190379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).