(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C30H28FN3O4 — CID 108603291

About (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108603291) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108603291
• Molecular Formula: C30H28FN3O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.21
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2F)cc1C(C)(C)C
• InChI: InChI=1S/C30H28FN3O4/c1-5-38-23-15-14-17(16-19(23)30(2,3)4)26(35)24-25(18-10-6-7-11-20(18)31)34(28(37)27(24)36)29-32-21-12-8-9-13-22(21)33-29/h6-16,25,35H,5H2,1-4H3,(H,32,33)/b26-24+
• InChIKey: BSUZTOCDGJHCJZ-SHHOIMCASA-N
• XLogP: 6.02
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	6.02
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-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108603291) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2F)cc1C(C)(C)C.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The InChIKey is BSUZTOCDGJHCJZ-SHHOIMCASA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-5-38-23-15-14-17(16-19(23)30(2,3)4)26(35)24-25(18-10-6-7-11-20(18)31)34(28(37)27(24)36)29-32-21-12-8-9-13-22(21)33-29/h6-16,25,35H,5H2,1-4H3,(H,32,33)/b26-24+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 513.57 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).