About (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110631) has the molecular formula C25H23ClN2O3
and a molecular weight of 434.92 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile |
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| PubChem CID | 19110631 |
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| Molecular Formula | C25H23ClN2O3 |
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| Molecular Weight | 434.92 g/mol |
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| Exact Mass | 434.14 |
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| IUPAC Name | (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile |
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| SMILES | CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C25H23ClN2O3/c1-16(2)14-28-24(29)22(17(3)23(13-27)25(28)30)12-18-6-10-21(11-7-18)31-15-19-4-8-20(26)9-5-19/h4-12,16H,14-15H2,1-3H3/b22-12+ |
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| InChIKey | MSBAZLQXOSVLGV-WSDLNYQXSA-N |
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| XLogP | 5.17 |
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| TPSA | 70.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 434.92 |
| LogP ≤ 5 | 5.17 |
| 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-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile (CID 19110631) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MSBAZLQXOSVLGV-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-16(2)14-28-24(29)22(17(3)23(13-27)25(28)30)12-18-6-10-21(11-7-18)31-15-19-4-8-20(26)9-5-19/h4-12,16H,14-15H2,1-3H3/b22-12+.
What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 434.92 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).