4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

C30H33N3O3 — CID 17003707

About 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 17003707) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 17003707
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)CC1=O
• InChI: InChI=1S/C30H33N3O3/c1-21-14-15-24(18-22(21)2)36-17-9-8-16-32-26-11-5-4-10-25(26)31-30(32)23-19-29(34)33(20-23)27-12-6-7-13-28(27)35-3/h4-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3
• InChIKey: QYSUUHYLYWSSRU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.04
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-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 17003707) is 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccc(C)c(C)c2)CC1=O.

What is the InChIKey of 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The InChIKey is QYSUUHYLYWSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-21-14-15-24(18-22(21)2)36-17-9-8-16-32-26-11-5-4-10-25(26)31-30(32)23-19-29(34)33(20-23)27-12-6-7-13-28(27)35-3/h4-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3.

What are the key properties of 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 483.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).