About (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 6115571) has the molecular formula C22H16N2O6
and a molecular weight of 404.38 g/mol. Its IUPAC name is (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile |
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| PubChem CID | 6115571 |
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| Molecular Formula | C22H16N2O6 |
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| Molecular Weight | 404.38 g/mol |
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| Exact Mass | 404.10 |
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| IUPAC Name | (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile |
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| SMILES | CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 |
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| InChI | InChI=1S/C22H16N2O6/c1-12-17(20(26)24(6-7-25)21(27)18(12)10-23)9-15-3-5-19(30-15)13-2-4-16-14(8-13)11-29-22(16)28/h2-5,8-9,25H,6-7,11H2,1H3/b17-9+ |
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| InChIKey | SCEDUBRTYYDOGZ-RQZCQDPDSA-N |
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| XLogP | 2.20 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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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 | 404.38 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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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Analyze (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile (CID 6115571) is (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1.
What is the InChIKey of (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
The InChIKey is SCEDUBRTYYDOGZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-12-17(20(26)24(6-7-25)21(27)18(12)10-23)9-15-3-5-19(30-15)13-2-4-16-14(8-13)11-29-22(16)28/h2-5,8-9,25H,6-7,11H2,1H3/b17-9+.
What are the key properties of (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 404.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 6115571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).