1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H35N3O4 — CID 17003872

About 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003872) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003872
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3c(C)cccc3C)CC2=O)c1
• InChI: InChI=1S/C31H35N3O4/c1-21-10-9-11-22(2)30(21)38-17-8-7-16-33-26-13-6-5-12-25(26)32-31(33)23-18-29(35)34(20-23)27-19-24(36-3)14-15-28(27)37-4/h5-6,9-15,19,23H,7-8,16-18,20H2,1-4H3
• InChIKey: QLUZVMNHWGDECD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003872) is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3c(C)cccc3C)CC2=O)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is QLUZVMNHWGDECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-21-10-9-11-22(2)30(21)38-17-8-7-16-33-26-13-6-5-12-25(26)32-31(33)23-18-29(35)34(20-23)27-19-24(36-3)14-15-28(27)37-4/h5-6,9-15,19,23H,7-8,16-18,20H2,1-4H3.

What are the key properties of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 513.64 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).