About (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113211) has the molecular formula C25H16ClFN2O3
and a molecular weight of 446.87 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| PubChem CID | 19113211 |
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| Molecular Formula | C25H16ClFN2O3 |
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| Molecular Weight | 446.87 g/mol |
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| Exact Mass | 446.08 |
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| IUPAC Name | (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| SMILES | CC1=C(C#N)C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1 |
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| InChI | InChI=1S/C25H16ClFN2O3/c1-15-20(12-18-10-11-23(32-18)19-4-2-3-5-22(19)26)24(30)29(25(31)21(15)13-28)14-16-6-8-17(27)9-7-16/h2-12H,14H2,1H3/b20-12+ |
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| InChIKey | MPKDQGCUVUYPMN-UDWIEESQSA-N |
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| XLogP | 5.53 |
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| TPSA | 74.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.87 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113211) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MPKDQGCUVUYPMN-UDWIEESQSA-N. The full InChI is InChI=1S/C25H16ClFN2O3/c1-15-20(12-18-10-11-23(32-18)19-4-2-3-5-22(19)26)24(30)29(25(31)21(15)13-28)14-16-6-8-17(27)9-7-16/h2-12H,14H2,1H3/b20-12+.
What are the key properties of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 446.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).