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

C32H37N3O2 — CID 18889386

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

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (PubChem CID 18889386) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
• PubChem CID: 18889386
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
• SMILES: CCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)CC1=O
• InChI: InChI=1S/C32H37N3O2/c1-5-23-11-6-8-13-28(23)35-22-24(21-30(35)36)31-33-27-12-7-9-14-29(27)34(31)19-10-20-37-26-17-15-25(16-18-26)32(2,3)4/h6-9,11-18,24H,5,10,19-22H2,1-4H3
• InChIKey: QMZJUYYGKKYUEG-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-ethylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (CID 18889386) is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is CCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)CC1=O.

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

The InChIKey is QMZJUYYGKKYUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-5-23-11-6-8-13-28(23)35-22-24(21-30(35)36)31-33-27-12-7-9-14-29(27)34(31)19-10-20-37-26-17-15-25(16-18-26)32(2,3)4/h6-9,11-18,24H,5,10,19-22H2,1-4H3.

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

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one has a molecular weight of 495.67 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).