1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H30BrN3O2 — CID 17005873

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

1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005873) has the molecular formula C30H30BrN3O2 and a molecular weight of 544.49 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005873
• Molecular Formula: C30H30BrN3O2
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccccc1OCCCCn1c(C2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21
• InChI: InChI=1S/C30H30BrN3O2/c1-2-10-22-11-3-6-16-28(22)36-18-8-7-17-33-27-15-5-4-14-26(27)32-30(33)23-19-29(35)34(21-23)25-13-9-12-24(31)20-25/h2-6,9,11-16,20,23H,1,7-8,10,17-19,21H2
• InChIKey: PQXTUDQERZABBH-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005873) is 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccccc1OCCCCn1c(C2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21.

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

The InChIKey is PQXTUDQERZABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O2/c1-2-10-22-11-3-6-16-28(22)36-18-8-7-17-33-27-15-5-4-14-26(27)32-30(33)23-19-29(35)34(21-23)25-13-9-12-24(31)20-25/h2-6,9,11-16,20,23H,1,7-8,10,17-19,21H2.

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

1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 544.49 g/mol, XLogP of 6.91, 10 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-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).