About (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
(4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 52937319) has the molecular formula C22H19ClF3NO4
and a molecular weight of 453.84 g/mol. Its IUPAC name is (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione |
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| PubChem CID | 52937319 |
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| Molecular Formula | C22H19ClF3NO4 |
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| Molecular Weight | 453.84 g/mol |
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| Exact Mass | 453.10 |
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| IUPAC Name | (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione |
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| SMILES | Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(Cl)c(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C22H19ClF3NO4/c1-11-3-5-13(6-4-11)19(29)17-18(27(10-12(2)28)21(31)20(17)30)14-7-8-16(23)15(9-14)22(24,25)26/h3-9,12,18,28-29H,10H2,1-2H3/b19-17+ |
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| InChIKey | TVPMQSHTRGVXHG-HTXNQAPBSA-N |
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| XLogP | 4.47 |
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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 | 4 |
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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 | 453.84 |
| LogP ≤ 5 | 4.47 |
| 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)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (CID 52937319) is (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is TVPMQSHTRGVXHG-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-11-3-5-13(6-4-11)19(29)17-18(27(10-12(2)28)21(31)20(17)30)14-7-8-16(23)15(9-14)22(24,25)26/h3-9,12,18,28-29H,10H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
(4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 453.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).