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

C31H34BrN3O2 — CID 19242586

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

1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 19242586) has the molecular formula C31H34BrN3O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 19242586
• Molecular Formula: C31H34BrN3O2
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C31H34BrN3O2/c1-21(2)26-14-13-22(3)17-29(26)37-16-7-6-15-34-28-12-5-4-11-27(28)33-31(34)23-18-30(36)35(20-23)25-10-8-9-24(32)19-25/h4-5,8-14,17,19,21,23H,6-7,15-16,18,20H2,1-3H3
• InChIKey: LVXZOLCOQDPYCO-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	7.61
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-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 19242586) is 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)c1.

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

The InChIKey is LVXZOLCOQDPYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O2/c1-21(2)26-14-13-22(3)17-29(26)37-16-7-6-15-34-28-12-5-4-11-27(28)33-31(34)23-18-30(36)35(20-23)25-10-8-9-24(32)19-25/h4-5,8-14,17,19,21,23H,6-7,15-16,18,20H2,1-3H3.

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

1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 560.54 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 19242586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).