(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C25H17F3N2O5 — CID 108694547

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108694547) has the molecular formula C25H17F3N2O5 and a molecular weight of 482.41 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694547
• Molecular Formula: C25H17F3N2O5
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.11
• IUPAC Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H17F3N2O5/c26-25(27,28)18-8-4-5-15(13-18)14-29-21(16-6-2-1-3-7-16)20(23(32)24(29)33)22(31)17-9-11-19(12-10-17)30(34)35/h1-13,21,31H,14H2/b22-20+
• InChIKey: WGWSLRBWCXBMFE-LSDHQDQOSA-N
• XLogP: 5.24
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108694547) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is WGWSLRBWCXBMFE-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17F3N2O5/c26-25(27,28)18-8-4-5-15(13-18)14-29-21(16-6-2-1-3-7-16)20(23(32)24(29)33)22(31)17-9-11-19(12-10-17)30(34)35/h1-13,21,31H,14H2/b22-20+.

What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 482.41 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).