1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H33N3O3 — CID 17002939

About 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17002939) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17002939
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H33N3O3/c1-21-10-15-27(22(2)18-21)33-20-23(19-29(33)34)30-31-26-8-4-5-9-28(26)32(30)16-6-7-17-36-25-13-11-24(35-3)12-14-25/h4-5,8-15,18,23H,6-7,16-17,19-20H2,1-3H3
• InChIKey: MZTREGBAURYLCH-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 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17002939) is 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1.

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

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

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

1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]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 1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17002939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).