About [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate
[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate (PubChem CID 58131011) has the molecular formula C26H28N2O4
and a molecular weight of 432.52 g/mol. Its IUPAC name is [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate.
Molecular Properties
| Compound Name | [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate |
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| PubChem CID | 58131011 |
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| Molecular Formula | C26H28N2O4 |
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| Molecular Weight | 432.52 g/mol |
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| Exact Mass | 432.20 |
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| IUPAC Name | [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate |
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| SMILES | CCN(CC)c1ccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(=O)C(OC=O)=C2C)cc1 |
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| InChI | InChI=1S/C26H28N2O4/c1-6-27(7-2)21-10-8-20(9-11-21)15-23-19(5)24(32-16-29)26(31)28(25(23)30)22-13-17(3)12-18(4)14-22/h8-16H,6-7H2,1-5H3/b23-15- |
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| InChIKey | XOGAALIICDQCMJ-HAHDFKILSA-N |
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| XLogP | 4.55 |
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| TPSA | 66.92 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 | 32 |
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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 | 432.52 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate?
The IUPAC name of [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate (CID 58131011) is [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate.
What is the SMILES notation for [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate?
The canonical SMILES for [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate is CCN(CC)c1ccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(=O)C(OC=O)=C2C)cc1.
What is the InChIKey of [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate?
The InChIKey is XOGAALIICDQCMJ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-6-27(7-2)21-10-8-20(9-11-21)15-23-19(5)24(32-16-29)26(31)28(25(23)30)22-13-17(3)12-18(4)14-22/h8-16H,6-7H2,1-5H3/b23-15-.
What are the key properties of [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate?
[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate has a molecular weight of 432.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-(3,5-dimethylphenyl)-4-methyl-2,6-dioxo-3-pyridinyl] formate is sourced from PubChem (CID 58131011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).