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

C31H35N3O3 — CID 17003691

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

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 17003691) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 17003691
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)CC1=O
• InChI: InChI=1S/C31H35N3O3/c1-31(2,3)23-14-16-24(17-15-23)37-19-9-18-33-26-11-6-5-10-25(26)32-30(33)22-20-29(35)34(21-22)27-12-7-8-13-28(27)36-4/h5-8,10-17,22H,9,18-21H2,1-4H3
• InChIKey: MBRCSPQDKGTECF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.33
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-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 17003691) is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1CC(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-methoxyphenyl)pyrrolidin-2-one?

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

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

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.33, 8 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-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).