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

C24H25Cl2NO5 — CID 108599890

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108599890) has the molecular formula C24H25Cl2NO5 and a molecular weight of 478.37 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108599890
• Molecular Formula: C24H25Cl2NO5
• Molecular Weight: 478.37 g/mol
• Exact Mass: 477.11
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H25Cl2NO5/c1-4-31-17-9-10-19(26)18(13-17)22(28)20-21(15-5-7-16(25)8-6-15)27(24(30)23(20)29)11-12-32-14(2)3/h5-10,13-14,21,28H,4,11-12H2,1-3H3/b22-20+
• InChIKey: ZVTGNKGKRGSLDE-LSDHQDQOSA-N
• XLogP: 5.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.37
LogP ≤ 5	5.24
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-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108599890) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

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

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

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

The InChIKey is ZVTGNKGKRGSLDE-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H25Cl2NO5/c1-4-31-17-9-10-19(26)18(13-17)22(28)20-21(15-5-7-16(25)8-6-15)27(24(30)23(20)29)11-12-32-14(2)3/h5-10,13-14,21,28H,4,11-12H2,1-3H3/b22-20+.

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 478.37 g/mol, XLogP of 5.24, 8 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-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108599890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).