About (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111854) has the molecular formula C27H28N2O4
and a molecular weight of 444.53 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile |
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| PubChem CID | 19111854 |
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| Molecular Formula | C27H28N2O4 |
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| Molecular Weight | 444.53 g/mol |
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| Exact Mass | 444.20 |
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| IUPAC Name | (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile |
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| SMILES | COc1cc(/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)ccc1OCC(C)C |
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| InChI | InChI=1S/C27H28N2O4/c1-17(2)16-33-24-12-11-20(14-25(24)32-5)13-22-18(3)23(15-28)27(31)29(26(22)30)19(4)21-9-7-6-8-10-21/h6-14,17,19H,16H2,1-5H3/b22-13+ |
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| InChIKey | PLBNWZKMAWQLAA-LPYMAVHISA-N |
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| XLogP | 5.08 |
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| TPSA | 79.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.53 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19111854) is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)ccc1OCC(C)C.
What is the InChIKey of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is PLBNWZKMAWQLAA-LPYMAVHISA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17(2)16-33-24-12-11-20(14-25(24)32-5)13-22-18(3)23(15-28)27(31)29(26(22)30)19(4)21-9-7-6-8-10-21/h6-14,17,19H,16H2,1-5H3/b22-13+.
What are the key properties of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 444.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).