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

C30H32ClN3O2 — CID 18889265

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

4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one (PubChem CID 18889265) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one
• PubChem CID: 18889265
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one
• SMILES: CCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
• InChI: InChI=1S/C30H32ClN3O2/c1-3-21(2)23-11-4-9-16-28(23)36-18-10-17-33-27-15-8-6-13-25(27)32-30(33)22-19-29(35)34(20-22)26-14-7-5-12-24(26)31/h4-9,11-16,21-22H,3,10,17-20H2,1-2H3
• InChIKey: XPGXOVXZVOMQNZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	7.19
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-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one (CID 18889265) is 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one is CCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21.

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

The InChIKey is XPGXOVXZVOMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-3-21(2)23-11-4-9-16-28(23)36-18-10-17-33-27-15-8-6-13-25(27)32-30(33)22-19-29(35)34(20-22)26-14-7-5-12-24(26)31/h4-9,11-16,21-22H,3,10,17-20H2,1-2H3.

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

4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one has a molecular weight of 502.06 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).