2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H27IN4O2 — CID 121384002

About 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 121384002) has the molecular formula C32H27IN4O2 and a molecular weight of 626.50 g/mol. Its IUPAC name is 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 121384002
• Molecular Formula: C32H27IN4O2
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.12
• IUPAC Name: 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(I)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C32H27IN4O2/c1-3-8-29-35-30-25(33)17-22(31-34-26-11-6-7-12-27(26)36(31)2)18-28(30)37(29)19-20-13-15-21(16-14-20)23-9-4-5-10-24(23)32(38)39/h4-7,9-18H,3,8,19H2,1-2H3,(H,38,39)
• InChIKey: RSZMVMVTGVICPT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 121384002) is 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(I)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is RSZMVMVTGVICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27IN4O2/c1-3-8-29-35-30-25(33)17-22(31-34-26-11-6-7-12-27(26)36(31)2)18-28(30)37(29)19-20-13-15-21(16-14-20)23-9-4-5-10-24(23)32(38)39/h4-7,9-18H,3,8,19H2,1-2H3,(H,38,39).

What are the key properties of 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 626.50 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 121384002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).