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

C24H15F3N2O5 — CID 98317819

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

(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 98317819) has the molecular formula C24H15F3N2O5 and a molecular weight of 468.39 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 98317819
• Molecular Formula: C24H15F3N2O5
• Molecular Weight: 468.39 g/mol
• Exact Mass: 468.09
• IUPAC Name: (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15F3N2O5/c25-24(26,27)16-7-4-8-18(13-16)28-20(14-5-2-1-3-6-14)19(22(31)23(28)32)21(30)15-9-11-17(12-10-15)29(33)34/h1-13,20,30H/b21-19+/t20-/m0/s1
• InChIKey: HLYLCIJEIRCRTO-NHFXJNLRSA-N
• XLogP: 5.24
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.39
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,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 98317819) is (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is HLYLCIJEIRCRTO-NHFXJNLRSA-N. The full InChI is InChI=1S/C24H15F3N2O5/c25-24(26,27)16-7-4-8-18(13-16)28-20(14-5-2-1-3-6-14)19(22(31)23(28)32)21(30)15-9-11-17(12-10-15)29(33)34/h1-13,20,30H/b21-19+/t20-/m0/s1.

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

(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 468.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).