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

C30H33N3O5 — CID 17003877

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

1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003877) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003877
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3OC)CC2=O)c1
• InChI: InChI=1S/C30H33N3O5/c1-35-22-14-15-26(36-2)25(19-22)33-20-21(18-29(33)34)30-31-23-10-4-5-11-24(23)32(30)16-8-9-17-38-28-13-7-6-12-27(28)37-3/h4-7,10-15,19,21H,8-9,16-18,20H2,1-3H3
• InChIKey: OVKYAWZQHLPHPU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003877) is 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3OC)CC2=O)c1.

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

The InChIKey is OVKYAWZQHLPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-35-22-14-15-26(36-2)25(19-22)33-20-21(18-29(33)34)30-31-23-10-4-5-11-24(23)32(30)16-8-9-17-38-28-13-7-6-12-27(28)37-3/h4-7,10-15,19,21H,8-9,16-18,20H2,1-3H3.

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

1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 515.61 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).