3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine

C34H33ClF2N4O — CID 121335157

About 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine

3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine (PubChem CID 121335157) has the molecular formula C34H33ClF2N4O and a molecular weight of 587.11 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine.

Molecular Properties

• Compound Name: 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine
• PubChem CID: 121335157
• Molecular Formula: C34H33ClF2N4O
• Molecular Weight: 587.11 g/mol
• Exact Mass: 586.23
• IUPAC Name: 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine
• SMILES: [H]/N=c1/n(CCCOc2ccc(-c3ccc(F)cc3)cc2Cl)c2cc(-c3ccc(F)cc3)ccc2n1CCN1CCCC1
• InChI: InChI=1S/C34H33ClF2N4O/c35-30-22-26(24-4-10-28(36)11-5-24)9-15-33(30)42-21-3-18-40-32-23-27(25-6-12-29(37)13-7-25)8-14-31(32)41(34(40)38)20-19-39-16-1-2-17-39/h4-15,22-23,38H,1-3,16-21H2/b38-34-
• InChIKey: LZSIFOYRXGUNFC-RXJYLVDRSA-N
• XLogP: 7.75
• TPSA: 46.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.11
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine?

The IUPAC name of 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine (CID 121335157) is 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine.

What is the SMILES notation for 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine?

The canonical SMILES for 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine is [H]/N=c1/n(CCCOc2ccc(-c3ccc(F)cc3)cc2Cl)c2cc(-c3ccc(F)cc3)ccc2n1CCN1CCCC1.

What is the InChIKey of 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine?

The InChIKey is LZSIFOYRXGUNFC-RXJYLVDRSA-N. The full InChI is InChI=1S/C34H33ClF2N4O/c35-30-22-26(24-4-10-28(36)11-5-24)9-15-33(30)42-21-3-18-40-32-23-27(25-6-12-29(37)13-7-25)8-14-31(32)41(34(40)38)20-19-39-16-1-2-17-39/h4-15,22-23,38H,1-3,16-21H2/b38-34-.

What are the key properties of 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine?

3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine has a molecular weight of 587.11 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-chloro-4-(4-fluorophenyl)phenoxy]propyl]-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-imine is sourced from PubChem (CID 121335157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).