About (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
(4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842862) has the molecular formula C27H23ClFNO3
and a molecular weight of 463.94 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| PubChem CID | 126842862 |
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| Molecular Formula | C27H23ClFNO3 |
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| Molecular Weight | 463.94 g/mol |
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| Exact Mass | 463.14 |
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| IUPAC Name | (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione |
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| SMILES | CC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1 |
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| InChI | InChI=1S/C27H23ClFNO3/c1-27(2,3)18-9-13-21(14-10-18)30-23(17-5-4-6-20(29)15-17)22(25(32)26(30)33)24(31)16-7-11-19(28)12-8-16/h4-15,23,31H,1-3H3/b24-22+ |
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| InChIKey | VNBGTLCVEXCXIB-ZNTNEXAZSA-N |
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| XLogP | 6.40 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.94 |
| LogP ≤ 5 | 6.40 |
| 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-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842862) is (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1.
What is the InChIKey of (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is VNBGTLCVEXCXIB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23ClFNO3/c1-27(2,3)18-9-13-21(14-10-18)30-23(17-5-4-6-20(29)15-17)22(25(32)26(30)33)24(31)16-7-11-19(28)12-8-16/h4-15,23,31H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 463.94 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).