(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C24H19Cl2NO4S — CID 108599803

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108599803) has the molecular formula C24H19Cl2NO4S and a molecular weight of 488.39 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108599803
• Molecular Formula: C24H19Cl2NO4S
• Molecular Weight: 488.39 g/mol
• Exact Mass: 487.04
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H19Cl2NO4S/c1-2-31-16-9-10-19(26)18(12-16)22(28)20-21(14-5-7-15(25)8-6-14)27(24(30)23(20)29)13-17-4-3-11-32-17/h3-12,21,28H,2,13H2,1H3/b22-20+
• InChIKey: JMBJECONGBEQTH-LSDHQDQOSA-N
• XLogP: 6.08
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	6.08
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108599803) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Cl)cc2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is JMBJECONGBEQTH-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19Cl2NO4S/c1-2-31-16-9-10-19(26)18(12-16)22(28)20-21(14-5-7-15(25)8-6-14)27(24(30)23(20)29)13-17-4-3-11-32-17/h3-12,21,28H,2,13H2,1H3/b22-20+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 488.39 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108599803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).