4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C32H37N3O3 — CID 17005221

About 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 17005221) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• PubChem CID: 17005221
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• SMILES: CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(C(C)(C)C)cc3)CC2=O)cc1
• InChI: InChI=1S/C32H37N3O3/c1-5-37-26-17-13-25(14-18-26)35-22-23(21-30(35)36)31-33-28-9-6-7-10-29(28)34(31)19-8-20-38-27-15-11-24(12-16-27)32(2,3)4/h6-7,9-18,23H,5,8,19-22H2,1-4H3
• InChIKey: VWQUHUSCYWEMFU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	6.72
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 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 17005221) is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(C(C)(C)C)cc3)CC2=O)cc1.

What is the InChIKey of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The InChIKey is VWQUHUSCYWEMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-5-37-26-17-13-25(14-18-26)35-22-23(21-30(35)36)31-33-28-9-6-7-10-29(28)34(31)19-8-20-38-27-15-11-24(12-16-27)32(2,3)4/h6-7,9-18,23H,5,8,19-22H2,1-4H3.

What are the key properties of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 511.67 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17005221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).