(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H21Cl2NO5 — CID 108716288

About (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108716288) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108716288
• Molecular Formula: C26H21Cl2NO5
• Molecular Weight: 498.36 g/mol
• Exact Mass: 497.08
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O
• InChI: InChI=1S/C26H21Cl2NO5/c1-3-34-21-12-16(7-11-20(21)30)23-22(24(31)15-5-8-17(27)9-6-15)25(32)26(33)29(23)18-10-4-14(2)19(28)13-18/h4-13,23,30-31H,3H2,1-2H3/b24-22+
• InChIKey: OTDDRGLIWGZVDL-ZNTNEXAZSA-N
• XLogP: 6.03
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
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)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108716288) is (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O.

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

The InChIKey is OTDDRGLIWGZVDL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-3-34-21-12-16(7-11-20(21)30)23-22(24(31)15-5-8-17(27)9-6-15)25(32)26(33)29(23)18-10-4-14(2)19(28)13-18/h4-13,23,30-31H,3H2,1-2H3/b24-22+.

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

(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).