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

C25H17F3N2O5 — CID 3122159

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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 3122159) has the molecular formula C25H17F3N2O5 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 3122159
• Molecular Formula: C25H17F3N2O5
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.11
• IUPAC Name: 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H17F3N2O5/c1-14-9-11-15(12-10-14)22(31)20-21(18-7-2-3-8-19(18)30(34)35)29(24(33)23(20)32)17-6-4-5-16(13-17)25(26,27)28/h2-13,21,31H,1H3
• InChIKey: LFYLSCXJLMIIKK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.55
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 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 3122159) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccccc2[N+](=O)[O-])cc1.

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

The InChIKey is LFYLSCXJLMIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O5/c1-14-9-11-15(12-10-14)22(31)20-21(18-7-2-3-8-19(18)30(34)35)29(24(33)23(20)32)17-6-4-5-16(13-17)25(26,27)28/h2-13,21,31H,1H3.

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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 482.41 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3122159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).