(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C26H21BrN4O6 — CID 108723853

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723853) has the molecular formula C26H21BrN4O6 and a molecular weight of 565.38 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723853
• Molecular Formula: C26H21BrN4O6
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.06
• IUPAC Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(OC)c(OC)cc4[nH]3)C2c2ccccn2)cc1Br
• InChI: InChI=1S/C26H21BrN4O6/c1-35-18-8-7-13(10-14(18)27)23(32)21-22(15-6-4-5-9-28-15)31(25(34)24(21)33)26-29-16-11-19(36-2)20(37-3)12-17(16)30-26/h4-12,22,32H,1-3H3,(H,29,30)/b23-21+
• InChIKey: OLOFZDFTMVZFDX-XTQSDGFTSA-N
• XLogP: 4.37
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723853) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(OC)c(OC)cc4[nH]3)C2c2ccccn2)cc1Br.

What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is OLOFZDFTMVZFDX-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21BrN4O6/c1-35-18-8-7-13(10-14(18)27)23(32)21-22(15-6-4-5-9-28-15)31(25(34)24(21)33)26-29-16-11-19(36-2)20(37-3)12-17(16)30-26/h4-12,22,32H,1-3H3,(H,29,30)/b23-21+.

What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 565.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).