1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O5 — CID 17003856

About 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003856) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003856
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1cccc(OCCCn2c(C3CC(=O)N(c4cc(OC)ccc4OC)C3)nc3ccccc32)c1
• InChI: InChI=1S/C29H31N3O5/c1-34-21-8-6-9-23(17-21)37-15-7-14-31-25-11-5-4-10-24(25)30-29(31)20-16-28(33)32(19-20)26-18-22(35-2)12-13-27(26)36-3/h4-6,8-13,17-18,20H,7,14-16,19H2,1-3H3
• InChIKey: XVJOMQYAJBPOMV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.05
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-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003856) is 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1cccc(OCCCn2c(C3CC(=O)N(c4cc(OC)ccc4OC)C3)nc3ccccc32)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is XVJOMQYAJBPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-34-21-8-6-9-23(17-21)37-15-7-14-31-25-11-5-4-10-24(25)30-29(31)20-16-28(33)32(19-20)26-18-22(35-2)12-13-27(26)36-3/h4-6,8-13,17-18,20H,7,14-16,19H2,1-3H3.

What are the key properties of 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 501.58 g/mol, XLogP of 5.05, 10 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-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).