About 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione (PubChem CID 173421137) has the molecular formula C20H15NO4
and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione.
Molecular Properties
| Compound Name | 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione |
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| PubChem CID | 173421137 |
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| Molecular Formula | C20H15NO4 |
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| Molecular Weight | 333.34 g/mol |
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| Exact Mass | 333.10 |
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| IUPAC Name | 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione |
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| SMILES | [H]/N=C1\C(=O)C(C(=O)C2C=CC=CC2)=CC(=O)C1=C(O)c1ccccc1 |
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| InChI | InChI=1S/C20H15NO4/c21-17-16(19(24)13-9-5-2-6-10-13)15(22)11-14(20(17)25)18(23)12-7-3-1-4-8-12/h1-7,9-12,21,24H,8H2/b19-16?,21-17- |
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| InChIKey | PLSPSZRWAXGDNN-RERKHKRRSA-N |
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| XLogP | 2.76 |
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| TPSA | 95.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 25 |
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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 | 333.34 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The IUPAC name of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione (CID 173421137) is 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione is [H]/N=C1\C(=O)C(C(=O)C2C=CC=CC2)=CC(=O)C1=C(O)c1ccccc1.
What is the InChIKey of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
The InChIKey is PLSPSZRWAXGDNN-RERKHKRRSA-N. The full InChI is InChI=1S/C20H15NO4/c21-17-16(19(24)13-9-5-2-6-10-13)15(22)11-14(20(17)25)18(23)12-7-3-1-4-8-12/h1-7,9-12,21,24H,8H2/b19-16?,21-17-.
What are the key properties of 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione?
2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione has a molecular weight of 333.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 173421137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).