About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842877) has the molecular formula C24H15ClF3NO3
and a molecular weight of 457.84 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| PubChem CID | 126842877 |
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| Molecular Formula | C24H15ClF3NO3 |
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| Molecular Weight | 457.84 g/mol |
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| Exact Mass | 457.07 |
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| IUPAC Name | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| SMILES | O=C1C(=O)N(Cc2cc(F)cc(F)c2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C24H15ClF3NO3/c25-16-6-4-14(5-7-16)22(30)20-21(15-2-1-3-17(26)10-15)29(24(32)23(20)31)12-13-8-18(27)11-19(28)9-13/h1-11,21,30H,12H2/b22-20+ |
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| InChIKey | YJJKXQAMLSBMSI-LSDHQDQOSA-N |
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| XLogP | 5.38 |
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| TPSA | 57.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.84 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842877) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cc(F)cc(F)c2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is YJJKXQAMLSBMSI-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H15ClF3NO3/c25-16-6-4-14(5-7-16)22(30)20-21(15-2-1-3-17(26)10-15)29(24(32)23(20)31)12-13-8-18(27)11-19(28)9-13/h1-11,21,30H,12H2/b22-20+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 457.84 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).