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

C32H37N3O4 — CID 17003889

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

1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003889) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003889
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)C)cc3)CC2=O)c1
• InChI: InChI=1S/C32H37N3O4/c1-22(2)23-11-13-25(14-12-23)39-18-8-7-17-34-28-10-6-5-9-27(28)33-32(34)24-19-31(36)35(21-24)29-20-26(37-3)15-16-30(29)38-4/h5-6,9-16,20,22,24H,7-8,17-19,21H2,1-4H3
• InChIKey: MSQWRGOBPZHLMC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.56
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-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003889) is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)C)cc3)CC2=O)c1.

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

The InChIKey is MSQWRGOBPZHLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-22(2)23-11-13-25(14-12-23)39-18-8-7-17-34-28-10-6-5-9-27(28)33-32(34)24-19-31(36)35(21-24)29-20-26(37-3)15-16-30(29)38-4/h5-6,9-16,20,22,24H,7-8,17-19,21H2,1-4H3.

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

1-(2,5-dimethoxyphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 527.67 g/mol, XLogP of 6.56, 11 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-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).