(4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C24H14ClF3N2O5 — CID 98320905

About (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 98320905) has the molecular formula C24H14ClF3N2O5 and a molecular weight of 502.83 g/mol. Its IUPAC name is (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 98320905
• Molecular Formula: C24H14ClF3N2O5
• Molecular Weight: 502.83 g/mol
• Exact Mass: 502.05
• IUPAC Name: (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H14ClF3N2O5/c25-16-8-4-14(5-9-16)21(31)19-20(13-6-10-17(11-7-13)30(34)35)29(23(33)22(19)32)18-3-1-2-15(12-18)24(26,27)28/h1-12,20,31H/b21-19-/t20-/m0/s1
• InChIKey: UGLWKISDPAKAFI-LCPUNJGISA-N
• XLogP: 5.89
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.83
LogP ≤ 5	5.89
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 (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 98320905) is (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Cl)cc1.

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

The InChIKey is UGLWKISDPAKAFI-LCPUNJGISA-N. The full InChI is InChI=1S/C24H14ClF3N2O5/c25-16-8-4-14(5-9-16)21(31)19-20(13-6-10-17(11-7-13)30(34)35)29(23(33)22(19)32)18-3-1-2-15(12-18)24(26,27)28/h1-12,20,31H/b21-19-/t20-/m0/s1.

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

(4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 502.83 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).