About (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 1233620) has the molecular formula C22H21FN2O4
and a molecular weight of 396.42 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione |
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| PubChem CID | 1233620 |
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| Molecular Formula | C22H21FN2O4 |
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| Molecular Weight | 396.42 g/mol |
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| Exact Mass | 396.15 |
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| IUPAC Name | (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione |
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| SMILES | C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OCC)c1O |
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| InChI | InChI=1S/C22H21FN2O4/c1-3-5-16-10-15(12-19(20(16)26)29-4-2)11-18-21(27)25(22(28)24-18)13-14-6-8-17(23)9-7-14/h3,6-12,26H,1,4-5,13H2,2H3,(H,24,28)/b18-11+ |
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| InChIKey | PCCISALKRCPCJZ-WOJGMQOQSA-N |
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| XLogP | 3.75 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 396.42 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 1233620) is (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OCC)c1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PCCISALKRCPCJZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-3-5-16-10-15(12-19(20(16)26)29-4-2)11-18-21(27)25(22(28)24-18)13-14-6-8-17(23)9-7-14/h3,6-12,26H,1,4-5,13H2,2H3,(H,24,28)/b18-11+.
What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 396.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 1233620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).