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

C28H28ClN3O3 — CID 17003706

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

4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 17003706) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 17003706
• Molecular Formula: C28H28ClN3O3
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.18
• IUPAC Name: 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2Cl)CC1=O
• InChI: InChI=1S/C28H28ClN3O3/c1-34-26-15-7-5-13-24(26)32-19-20(18-27(32)33)28-30-22-11-3-4-12-23(22)31(28)16-8-9-17-35-25-14-6-2-10-21(25)29/h2-7,10-15,20H,8-9,16-19H2,1H3
• InChIKey: STGDFYUSFUEAKS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
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 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 17003706) is 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2Cl)CC1=O.

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

The InChIKey is STGDFYUSFUEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-34-26-15-7-5-13-24(26)32-19-20(18-27(32)33)28-30-22-11-3-4-12-23(22)31(28)16-8-9-17-35-25-14-6-2-10-21(25)29/h2-7,10-15,20H,8-9,16-19H2,1H3.

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

4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 490.00 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).