4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C28H27ClFN3O2 — CID 17005650

About 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 17005650) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• PubChem CID: 17005650
• Molecular Formula: C28H27ClFN3O2
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.18
• IUPAC Name: 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• SMILES: O=C1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H27ClFN3O2/c29-22-9-13-24(14-10-22)35-16-4-3-15-33-26-6-2-1-5-25(26)31-28(33)21-17-27(34)32(19-21)18-20-7-11-23(30)12-8-20/h1-2,5-14,21H,3-4,15-19H2
• InChIKey: HINZKTBKAQNLTA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 17005650) is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CN1Cc1ccc(F)cc1.

What is the InChIKey of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?

The InChIKey is HINZKTBKAQNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c29-22-9-13-24(14-10-22)35-16-4-3-15-33-26-6-2-1-5-25(26)31-28(33)21-17-27(34)32(19-21)18-20-7-11-23(30)12-8-20/h1-2,5-14,21H,3-4,15-19H2.

What are the key properties of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 491.99 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 17005650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).