1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H35N3O3 — CID 17003677

About 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003677) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003677
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)CC1=O
• InChI: InChI=1S/C31H35N3O3/c1-21(2)24-15-14-22(3)18-29(24)37-17-9-16-33-26-11-6-5-10-25(26)32-31(33)23-19-30(35)34(20-23)27-12-7-8-13-28(27)36-4/h5-8,10-15,18,21,23H,9,16-17,19-20H2,1-4H3
• InChIKey: WXGILPPXRGLFQA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.47
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 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003677) is 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)CC1=O.

What is the InChIKey of 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is WXGILPPXRGLFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-21(2)24-15-14-22(3)18-29(24)37-17-9-16-33-26-11-6-5-10-25(26)32-31(33)23-19-30(35)34(20-23)27-12-7-8-13-28(27)36-4/h5-8,10-15,18,21,23H,9,16-17,19-20H2,1-4H3.

What are the key properties of 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).