About (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842853) has the molecular formula C28H25BrFNO3
and a molecular weight of 522.41 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| PubChem CID | 126842853 |
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| Molecular Formula | C28H25BrFNO3 |
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| Molecular Weight | 522.41 g/mol |
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| Exact Mass | 521.10 |
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| IUPAC Name | (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| SMILES | Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C(C)(C)C)cc3)C2c2cccc(F)c2)cc1Br |
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| InChI | InChI=1S/C28H25BrFNO3/c1-16-8-13-21(15-22(16)29)31-24(18-6-5-7-20(30)14-18)23(26(33)27(31)34)25(32)17-9-11-19(12-10-17)28(2,3)4/h5-15,24,32H,1-4H3/b25-23+ |
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| InChIKey | HUIOMMTXBFWSIK-WJTDDFOZSA-N |
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| XLogP | 6.82 |
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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 | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.41 |
| LogP ≤ 5 | 6.82 |
| 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)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842853) is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C(C)(C)C)cc3)C2c2cccc(F)c2)cc1Br.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HUIOMMTXBFWSIK-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25BrFNO3/c1-16-8-13-21(15-22(16)29)31-24(18-6-5-7-20(30)14-18)23(26(33)27(31)34)25(32)17-9-11-19(12-10-17)28(2,3)4/h5-15,24,32H,1-4H3/b25-23+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 522.41 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-tert-butylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).