2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

C26H18BrN3O6 — CID 108709694

About 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108709694) has the molecular formula C26H18BrN3O6 and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108709694
• Molecular Formula: C26H18BrN3O6
• Molecular Weight: 548.35 g/mol
• Exact Mass: 547.04
• IUPAC Name: 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4[nH]3)C2c2ccc(O)cc2)ccc1Br
• InChI: InChI=1S/C26H18BrN3O6/c1-12-10-14(4-8-17(12)27)22(32)20-21(13-2-6-16(31)7-3-13)30(24(34)23(20)33)26-28-18-9-5-15(25(35)36)11-19(18)29-26/h2-11,21,31-32H,1H3,(H,28,29)(H,35,36)/b22-20+
• InChIKey: QAMIMKDZAGTXNJ-LSDHQDQOSA-N
• XLogP: 4.66
• TPSA: 143.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.35
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108709694) is 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4[nH]3)C2c2ccc(O)cc2)ccc1Br.

What is the InChIKey of 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is QAMIMKDZAGTXNJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H18BrN3O6/c1-12-10-14(4-8-17(12)27)22(32)20-21(13-2-6-16(31)7-3-13)30(24(34)23(20)33)26-28-18-9-5-15(25(35)36)11-19(18)29-26/h2-11,21,31-32H,1H3,(H,28,29)(H,35,36)/b22-20+.

What are the key properties of 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 548.35 g/mol, XLogP of 4.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108709694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).