(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C33H34FN3O4 — CID 108719986

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108719986) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108719986
• Molecular Formula: C33H34FN3O4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.25
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(F)cc3[nH]2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H34FN3O4/c1-32(2,3)19-10-8-18(9-11-19)27-26(28(38)22-16-20(33(4,5)6)12-15-25(22)41-7)29(39)30(40)37(27)31-35-23-14-13-21(34)17-24(23)36-31/h8-17,27,38H,1-7H3,(H,35,36)/b28-26+
• InChIKey: AWXIYAVNHQFIIG-BYCLXTJYSA-N
• XLogP: 6.93
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.93
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)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108719986) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(F)cc3[nH]2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is AWXIYAVNHQFIIG-BYCLXTJYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-32(2,3)19-10-8-18(9-11-19)27-26(28(38)22-16-20(33(4,5)6)12-15-25(22)41-7)29(39)30(40)37(27)31-35-23-14-13-21(34)17-24(23)36-31/h8-17,27,38H,1-7H3,(H,35,36)/b28-26+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 555.65 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).