About (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112545) has the molecular formula C26H27N3O4
and a molecular weight of 445.52 g/mol. Its IUPAC name is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| PubChem CID | 19112545 |
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| Molecular Formula | C26H27N3O4 |
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| Molecular Weight | 445.52 g/mol |
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| Exact Mass | 445.20 |
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| IUPAC Name | (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile |
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| SMILES | COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1OC |
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| InChI | InChI=1S/C26H27N3O4/c1-17-21(14-18-6-9-20(10-7-18)28(2)3)25(30)29(26(31)22(17)16-27)13-12-19-8-11-23(32-4)24(15-19)33-5/h6-11,14-15H,12-13H2,1-5H3/b21-14+ |
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| InChIKey | HCSJWOJMYXDWGP-KGENOOAVSA-N |
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| XLogP | 3.60 |
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| TPSA | 82.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 445.52 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112545) is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HCSJWOJMYXDWGP-KGENOOAVSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-21(14-18-6-9-20(10-7-18)28(2)3)25(30)29(26(31)22(17)16-27)13-12-19-8-11-23(32-4)24(15-19)33-5/h6-11,14-15H,12-13H2,1-5H3/b21-14+.
What are the key properties of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).