(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H17ClF3NO3 — CID 108685295

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685295) has the molecular formula C25H17ClF3NO3 and a molecular weight of 471.86 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685295
• Molecular Formula: C25H17ClF3NO3
• Molecular Weight: 471.86 g/mol
• Exact Mass: 471.08
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17ClF3NO3/c1-14-5-2-3-8-19(14)21-20(22(31)15-9-11-17(26)12-10-15)23(32)24(33)30(21)18-7-4-6-16(13-18)25(27,28)29/h2-13,21,31H,1H3/b22-20+
• InChIKey: XEUYASQGWDLQMB-LSDHQDQOSA-N
• XLogP: 6.29
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.86
LogP ≤ 5	6.29
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108685295) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is XEUYASQGWDLQMB-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17ClF3NO3/c1-14-5-2-3-8-19(14)21-20(22(31)15-9-11-17(26)12-10-15)23(32)24(33)30(21)18-7-4-6-16(13-18)25(27,28)29/h2-13,21,31H,1H3/b22-20+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 471.86 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).