About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 52937514) has the molecular formula C23H24ClNO4
and a molecular weight of 413.90 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione |
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| PubChem CID | 52937514 |
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| Molecular Formula | C23H24ClNO4 |
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| Molecular Weight | 413.90 g/mol |
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| Exact Mass | 413.14 |
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| IUPAC Name | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione |
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| SMILES | CC(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)C)cc1 |
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| InChI | InChI=1S/C23H24ClNO4/c1-13(2)15-4-6-16(7-5-15)20-19(21(27)17-8-10-18(24)11-9-17)22(28)23(29)25(20)12-14(3)26/h4-11,13-14,20,26-27H,12H2,1-3H3/b21-19+ |
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| InChIKey | AVNLSMMFUAAOGE-XUTLUUPISA-N |
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| XLogP | 4.27 |
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| TPSA | 77.84 Ų |
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| H-Bond Donors | 2 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 413.90 |
| LogP ≤ 5 | 4.27 |
| 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 (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 52937514) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AVNLSMMFUAAOGE-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-13(2)15-4-6-16(7-5-15)20-19(21(27)17-8-10-18(24)11-9-17)22(28)23(29)25(20)12-14(3)26/h4-11,13-14,20,26-27H,12H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 413.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).