2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C46H38N4O4 — CID 88937303

About 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 88937303) has the molecular formula C46H38N4O4 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 88937303
• Molecular Formula: C46H38N4O4
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.29
• IUPAC Name: 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2n1Cc1ccc(-c2ccccc2OC=O)cc1
• InChI: InChI=1S/C46H38N4O4/c1-3-10-43-48-44-30(2)25-35(26-41(44)49(43)27-31-19-23-34(24-20-31)37-12-6-9-16-42(37)54-29-51)45-47-39-14-7-8-15-40(39)50(45)28-32-17-21-33(22-18-32)36-11-4-5-13-38(36)46(52)53/h4-9,11-26,29H,3,10,27-28H2,1-2H3,(H,52,53)
• InChIKey: GPSYZQYAOXRKGT-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 88937303) is 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2n1Cc1ccc(-c2ccccc2OC=O)cc1.

What is the InChIKey of 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is GPSYZQYAOXRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O4/c1-3-10-43-48-44-30(2)25-35(26-41(44)49(43)27-31-19-23-34(24-20-31)37-12-6-9-16-42(37)54-29-51)45-47-39-14-7-8-15-40(39)50(45)28-32-17-21-33(22-18-32)36-11-4-5-13-38(36)46(52)53/h4-9,11-26,29H,3,10,27-28H2,1-2H3,(H,52,53).

What are the key properties of 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 710.83 g/mol, XLogP of 9.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-[[4-(2-formyloxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 88937303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).