4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

C31H34ClN3O2 — CID 18889188

About 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (PubChem CID 18889188) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
• PubChem CID: 18889188
• Molecular Formula: C31H34ClN3O2
• Molecular Weight: 516.09 g/mol
• Exact Mass: 515.23
• IUPAC Name: 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
• SMILES: CCC(C)c1ccccc1OCCCCn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
• InChI: InChI=1S/C31H34ClN3O2/c1-3-22(2)26-13-4-7-16-29(26)37-18-9-8-17-34-28-15-6-5-14-27(28)33-31(34)23-19-30(36)35(21-23)25-12-10-11-24(32)20-25/h4-7,10-16,20,22-23H,3,8-9,17-19,21H2,1-2H3
• InChIKey: CADSEZMHFMBNQX-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.09
LogP ≤ 5	7.58
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-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (CID 18889188) is 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is CCC(C)c1ccccc1OCCCCn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21.

What is the InChIKey of 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The InChIKey is CADSEZMHFMBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-3-22(2)26-13-4-7-16-29(26)37-18-9-8-17-34-28-15-6-5-14-27(28)33-31(34)23-19-30(36)35(21-23)25-12-10-11-24(32)20-25/h4-7,10-16,20,22-23H,3,8-9,17-19,21H2,1-2H3.

What are the key properties of 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one has a molecular weight of 516.09 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).