4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C30H33N3O3 — CID 4754494

About 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 4754494) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• PubChem CID: 4754494
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• SMILES: CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)cc1
• InChI: InChI=1S/C30H33N3O3/c1-4-35-25-15-13-24(14-16-25)33-20-23(19-28(33)34)30-31-26-11-5-6-12-27(26)32(30)17-8-18-36-29-21(2)9-7-10-22(29)3/h5-7,9-16,23H,4,8,17-20H2,1-3H3
• InChIKey: PDANLFOFFDXZOX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.04
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-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 4754494) is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)cc1.

What is the InChIKey of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The InChIKey is PDANLFOFFDXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-35-25-15-13-24(14-16-25)33-20-23(19-28(33)34)30-31-26-11-5-6-12-27(26)32(30)17-8-18-36-29-21(2)9-7-10-22(29)3/h5-7,9-16,23H,4,8,17-20H2,1-3H3.

What are the key properties of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 483.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 4754494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).