About (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 15955628) has the molecular formula C24H22ClN3O3
and a molecular weight of 435.91 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione |
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| PubChem CID | 15955628 |
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| Molecular Formula | C24H22ClN3O3 |
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| Molecular Weight | 435.91 g/mol |
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| Exact Mass | 435.13 |
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| IUPAC Name | (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione |
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| SMILES | Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCc3cnc[nH]3)C2c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C24H22ClN3O3/c1-15-4-6-17(7-5-15)22(29)20-21(16-8-10-18(25)11-9-16)28(24(31)23(20)30)12-2-3-19-13-26-14-27-19/h4-11,13-14,21,29H,2-3,12H2,1H3,(H,26,27)/b22-20- |
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| InChIKey | SBJBWASHXJVZAN-XDOYNYLZSA-N |
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| XLogP | 4.43 |
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| TPSA | 86.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 435.91 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione (CID 15955628) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCc3cnc[nH]3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is SBJBWASHXJVZAN-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-15-4-6-17(7-5-15)22(29)20-21(16-8-10-18(25)11-9-16)28(24(31)23(20)30)12-2-3-19-13-26-14-27-19/h4-11,13-14,21,29H,2-3,12H2,1H3,(H,26,27)/b22-20-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 435.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 15955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).