(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione

C28H25F2NO4 — CID 108642035

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108642035) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108642035
• Molecular Formula: C28H25F2NO4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.18
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(F)cc2)cc1C(C)C
• InChI: InChI=1S/C28H25F2NO4/c1-4-35-23-13-10-18(14-22(23)16(2)3)26(32)24-25(17-8-11-19(29)12-9-17)31(28(34)27(24)33)21-7-5-6-20(30)15-21/h5-16,25,32H,4H2,1-3H3/b26-24-
• InChIKey: FAEHFCFVZHTRRM-LCUIJRPUSA-N
• XLogP: 6.11
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108642035) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(F)cc2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?

The InChIKey is FAEHFCFVZHTRRM-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-4-35-23-13-10-18(14-22(23)16(2)3)26(32)24-25(17-8-11-19(29)12-9-17)31(28(34)27(24)33)21-7-5-6-20(30)15-21/h5-16,25,32H,4H2,1-3H3/b26-24-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 477.51 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108642035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).