2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H26N6O5 — CID 54229278

About 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54229278) has the molecular formula C31H26N6O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 54229278
• Molecular Formula: C31H26N6O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H26N6O5/c1-2-3-8-28-33-24-14-13-21(32-25-15-16-26(37(40)41)30-29(25)34-42-35-30)17-27(24)36(28)18-19-9-11-20(12-10-19)22-6-4-5-7-23(22)31(38)39/h4-7,9-17,32H,2-3,8,18H2,1H3,(H,38,39)
• InChIKey: QIBZEQIXJRJKHI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54229278) is 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is QIBZEQIXJRJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O5/c1-2-3-8-28-33-24-14-13-21(32-25-15-16-26(37(40)41)30-29(25)34-42-35-30)17-27(24)36(28)18-19-9-11-20(12-10-19)22-6-4-5-7-23(22)31(38)39/h4-7,9-17,32H,2-3,8,18H2,1H3,(H,38,39).

What are the key properties of 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 562.59 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54229278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).