About (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one
(3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one (PubChem CID 143465513) has the molecular formula C23H18ClIN2O2
and a molecular weight of 516.77 g/mol. Its IUPAC name is (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one.
Molecular Properties
| Compound Name | (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one |
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| PubChem CID | 143465513 |
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| Molecular Formula | C23H18ClIN2O2 |
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| Molecular Weight | 516.77 g/mol |
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| Exact Mass | 516.01 |
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| IUPAC Name | (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one |
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| SMILES | C=c1/c(=C\C=C/C)c(=O)c(C(=O)c2ccc(Cl)nc2)cn1Cc1cccc(I)c1 |
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| InChI | InChI=1S/C23H18ClIN2O2/c1-3-4-8-19-15(2)27(13-16-6-5-7-18(25)11-16)14-20(23(19)29)22(28)17-9-10-21(24)26-12-17/h3-12,14H,2,13H2,1H3/b4-3-,19-8+ |
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| InChIKey | NYHGMLSQEQCGCT-DQTJUKQTSA-N |
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| XLogP | 3.55 |
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| TPSA | 51.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.77 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one?
The IUPAC name of (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one (CID 143465513) is (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one.
What is the SMILES notation for (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one?
The canonical SMILES for (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one is C=c1/c(=C\C=C/C)c(=O)c(C(=O)c2ccc(Cl)nc2)cn1Cc1cccc(I)c1.
What is the InChIKey of (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one?
The InChIKey is NYHGMLSQEQCGCT-DQTJUKQTSA-N. The full InChI is InChI=1S/C23H18ClIN2O2/c1-3-4-8-19-15(2)27(13-16-6-5-7-18(25)11-16)14-20(23(19)29)22(28)17-9-10-21(24)26-12-17/h3-12,14H,2,13H2,1H3/b4-3-,19-8+.
What are the key properties of (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one?
(3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one has a molecular weight of 516.77 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-but-2-enylidene]-5-(6-chloropyridine-3-carbonyl)-1-[(3-iodophenyl)methyl]-2-methylidenepyridin-4-one is sourced from PubChem (CID 143465513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).