(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C25H18Cl2FNO5 — CID 108694303

About (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694303) has the molecular formula C25H18Cl2FNO5 and a molecular weight of 502.33 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694303
• Molecular Formula: C25H18Cl2FNO5
• Molecular Weight: 502.33 g/mol
• Exact Mass: 501.05
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccc(O)c(Cl)c2)c1
• InChI: InChI=1S/C25H18Cl2FNO5/c1-34-16-7-8-18(26)17(11-16)23(31)21-22(14-4-9-20(30)19(27)10-14)29(25(33)24(21)32)12-13-2-5-15(28)6-3-13/h2-11,22,30-31H,12H2,1H3/b23-21+
• InChIKey: PBFHBYRHCZDTKD-XTQSDGFTSA-N
• XLogP: 5.47
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.33
LogP ≤ 5	5.47
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)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108694303) is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccc(O)c(Cl)c2)c1.

What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is PBFHBYRHCZDTKD-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18Cl2FNO5/c1-34-16-7-8-18(26)17(11-16)23(31)21-22(14-4-9-20(30)19(27)10-14)29(25(33)24(21)32)12-13-2-5-15(28)6-3-13/h2-11,22,30-31H,12H2,1H3/b23-21+.

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 502.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).