2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C32H18N4O8 — CID 101489252

About 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 101489252) has the molecular formula C32H18N4O8 and a molecular weight of 586.52 g/mol. Its IUPAC name is 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 101489252
• Molecular Formula: C32H18N4O8
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.11
• IUPAC Name: 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: Cc1ccc2nc(-c3cc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)[nH]c2c1
• InChI: InChI=1S/C32H18N4O8/c1-14-2-7-24-25(8-14)34-26(33-24)17-9-18(35-27(37)20-5-3-15(31(41)42)11-22(20)29(35)39)13-19(10-17)36-28(38)21-6-4-16(32(43)44)12-23(21)30(36)40/h2-13H,1H3,(H,33,34)(H,41,42)(H,43,44)
• InChIKey: GQWSDJPYXHBAGQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 178.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 101489252) is 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc2nc(-c3cc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)[nH]c2c1.

What is the InChIKey of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is GQWSDJPYXHBAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O8/c1-14-2-7-24-25(8-14)34-26(33-24)17-9-18(35-27(37)20-5-3-15(31(41)42)11-22(20)29(35)39)13-19(10-17)36-28(38)21-6-4-16(32(43)44)12-23(21)30(36)40/h2-13H,1H3,(H,33,34)(H,41,42)(H,43,44).

What are the key properties of 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 586.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 101489252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).