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

C24H14ClF3N2O5 — CID 41065097

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

(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 41065097) has the molecular formula C24H14ClF3N2O5 and a molecular weight of 502.83 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 41065097
• Molecular Formula: C24H14ClF3N2O5
• Molecular Weight: 502.83 g/mol
• Exact Mass: 502.05
• IUPAC Name: (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H14ClF3N2O5/c25-16-8-4-13(5-9-16)20-19(21(31)14-6-10-17(11-7-14)30(34)35)22(32)23(33)29(20)18-3-1-2-15(12-18)24(26,27)28/h1-12,20,31H/t20-/m0/s1
• InChIKey: NQPQSYRUCWQEEP-FQEVSTJZSA-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 (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 41065097) is (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

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

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

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

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

(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-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 (5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).