7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

C34H35ClF3IN2O3S — CID 126503269

About 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (PubChem CID 126503269) has the molecular formula C34H35ClF3IN2O3S and a molecular weight of 771.08 g/mol. Its IUPAC name is 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.

Molecular Properties

• Compound Name: 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
• PubChem CID: 126503269
• Molecular Formula: C34H35ClF3IN2O3S
• Molecular Weight: 771.08 g/mol
• Exact Mass: 770.11
• IUPAC Name: 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
• SMILES: Cc1cc(C2(C)CCCc3nc(SCc4c(F)ccc(OCCOCCOCCI)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl
• InChI: InChI=1S/C34H35ClF3IN2O3S/c1-22-20-23(5-10-27(22)35)34(2)13-3-4-29-32(34)41(25-8-6-24(36)7-9-25)33(40-29)45-21-26-28(37)11-12-30(31(26)38)44-19-18-43-17-16-42-15-14-39/h5-12,20H,3-4,13-19,21H2,1-2H3
• InChIKey: XZONAYPLNMWROZ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 45.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?

The IUPAC name of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (CID 126503269) is 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.

What is the SMILES notation for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?

The canonical SMILES for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is Cc1cc(C2(C)CCCc3nc(SCc4c(F)ccc(OCCOCCOCCI)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl.

What is the InChIKey of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?

The InChIKey is XZONAYPLNMWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3IN2O3S/c1-22-20-23(5-10-27(22)35)34(2)13-3-4-29-32(34)41(25-8-6-24(36)7-9-25)33(40-29)45-21-26-28(37)11-12-30(31(26)38)44-19-18-43-17-16-42-15-14-39/h5-12,20H,3-4,13-19,21H2,1-2H3.

What are the key properties of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?

7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole has a molecular weight of 771.08 g/mol, XLogP of 9.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is sourced from PubChem (CID 126503269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).