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

C29H30BrN3O2 — CID 19242714

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

1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 19242714) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 19242714
• Molecular Formula: C29H30BrN3O2
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.15
• IUPAC Name: 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc(OCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H30BrN3O2/c1-20(2)21-11-13-25(14-12-21)35-16-6-15-32-27-10-4-3-9-26(27)31-29(32)22-17-28(34)33(19-22)24-8-5-7-23(30)18-24/h3-5,7-14,18,20,22H,6,15-17,19H2,1-2H3
• InChIKey: BGRHFFFRZALIBO-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	6.91
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-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 19242714) is 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(OCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc1.

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

The InChIKey is BGRHFFFRZALIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c1-20(2)21-11-13-25(14-12-21)35-16-6-15-32-27-10-4-3-9-26(27)31-29(32)22-17-28(34)33(19-22)24-8-5-7-23(30)18-24/h3-5,7-14,18,20,22H,6,15-17,19H2,1-2H3.

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

1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 532.48 g/mol, XLogP of 6.91, 8 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-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 19242714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).