(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

C27H22Cl2FNO5 — CID 108694873

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108694873) has the molecular formula C27H22Cl2FNO5 and a molecular weight of 530.38 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108694873
• Molecular Formula: C27H22Cl2FNO5
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.09
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C27H22Cl2FNO5/c1-35-21-14-22(36-2)20(29)13-19(21)25(32)23-24(16-5-7-17(28)8-6-16)31(27(34)26(23)33)12-11-15-3-9-18(30)10-4-15/h3-10,13-14,24,32H,11-12H2,1-2H3/b25-23+
• InChIKey: XXEUJLUHFSUKOA-WJTDDFOZSA-N
• XLogP: 5.81
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	5.81
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (CID 108694873) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is XXEUJLUHFSUKOA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22Cl2FNO5/c1-35-21-14-22(36-2)20(29)13-19(21)25(32)23-24(16-5-7-17(28)8-6-16)31(27(34)26(23)33)12-11-15-3-9-18(30)10-4-15/h3-10,13-14,24,32H,11-12H2,1-2H3/b25-23+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 530.38 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).