1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30BrN3O2 — CID 17004758

About 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004758) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004758
• Molecular Formula: C29H30BrN3O2
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.15
• IUPAC Name: 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cccc(OCCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1C
• InChI: InChI=1S/C29H30BrN3O2/c1-20-8-7-11-27(21(20)2)35-17-6-5-16-32-26-10-4-3-9-25(26)31-29(32)22-18-28(34)33(19-22)24-14-12-23(30)13-15-24/h3-4,7-15,22H,5-6,16-19H2,1-2H3
• InChIKey: LMWNMRFRWLUTAM-UHFFFAOYSA-N
• XLogP: 6.80
• 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	6.80
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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004758) is 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(OCCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1C.

What is the InChIKey of 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

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

What are the key properties of 1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 532.48 g/mol, XLogP of 6.80, 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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).