1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H32BrN3O2 — CID 17004733

About 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004733) has the molecular formula C30H32BrN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004733
• Molecular Formula: C30H32BrN3O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C30H32BrN3O2/c1-20(2)25-14-9-21(3)17-28(25)36-16-6-15-33-27-8-5-4-7-26(27)32-30(33)22-18-29(35)34(19-22)24-12-10-23(31)11-13-24/h4-5,7-14,17,20,22H,6,15-16,18-19H2,1-3H3
• InChIKey: JBQGBNDUMOMTOU-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	7.22
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 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004733) is 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1.

What is the InChIKey of 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is JBQGBNDUMOMTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O2/c1-20(2)25-14-9-21(3)17-28(25)36-16-6-15-33-27-8-5-4-7-26(27)32-30(33)22-18-29(35)34(19-22)24-12-10-23(31)11-13-24/h4-5,7-14,17,20,22H,6,15-16,18-19H2,1-3H3.

What are the key properties of 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 546.51 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).