4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C33H39N3O3 — CID 17005238

About 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 17005238) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• PubChem CID: 17005238
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• SMILES: CCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)CC)cc3)CC2=O)cc1
• InChI: InChI=1S/C33H39N3O3/c1-4-24(3)25-12-16-29(17-13-25)39-21-9-8-20-35-31-11-7-6-10-30(31)34-33(35)26-22-32(37)36(23-26)27-14-18-28(19-15-27)38-5-2/h6-7,10-19,24,26H,4-5,8-9,20-23H2,1-3H3
• InChIKey: IZPFNQWAVVBOJB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	7.33
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-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 17005238) is 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)CC)cc3)CC2=O)cc1.

What is the InChIKey of 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The InChIKey is IZPFNQWAVVBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-24(3)25-12-16-29(17-13-25)39-21-9-8-20-35-31-11-7-6-10-30(31)34-33(35)26-22-32(37)36(23-26)27-14-18-28(19-15-27)38-5-2/h6-7,10-19,24,26H,4-5,8-9,20-23H2,1-3H3.

What are the key properties of 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 525.69 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).