1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C36H32FIN4O4 — CID 70876730

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 70876730) has the molecular formula C36H32FIN4O4 and a molecular weight of 730.58 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• PubChem CID: 70876730
• Molecular Formula: C36H32FIN4O4
• Molecular Weight: 730.58 g/mol
• Exact Mass: 730.15
• IUPAC Name: 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCNC4=O)ccc3-c3ccc(I)cc3)cc1F)n2C1CCCCC1
• InChI: InChI=1S/C36H32FIN4O4/c37-31-20-28(46-21-24-18-27(41-17-16-39-36(41)45)11-13-29(24)22-6-9-25(38)10-7-22)12-14-30(31)34-40-32-19-23(35(43)44)8-15-33(32)42(34)26-4-2-1-3-5-26/h6-15,18-20,26H,1-5,16-17,21H2,(H,39,45)(H,43,44)
• InChIKey: XLPBHOMMAVUFFD-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.58
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
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 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 70876730) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCNC4=O)ccc3-c3ccc(I)cc3)cc1F)n2C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The InChIKey is XLPBHOMMAVUFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FIN4O4/c37-31-20-28(46-21-24-18-27(41-17-16-39-36(41)45)11-13-29(24)22-6-9-25(38)10-7-22)12-14-30(31)34-40-32-19-23(35(43)44)8-15-33(32)42(34)26-4-2-1-3-5-26/h6-15,18-20,26H,1-5,16-17,21H2,(H,39,45)(H,43,44).

What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 730.58 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 70876730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).