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

C31H32BrN3O3 — CID 17005874

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

1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005874) has the molecular formula C31H32BrN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005874
• Molecular Formula: C31H32BrN3O3
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccc(OCCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H32BrN3O3/c1-3-9-22-14-15-28(29(18-22)37-2)38-17-7-6-16-34-27-13-5-4-12-26(27)33-31(34)23-19-30(36)35(21-23)25-11-8-10-24(32)20-25/h3-5,8,10-15,18,20,23H,1,6-7,9,16-17,19,21H2,2H3
• InChIKey: INNVWOJPGFSXBB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005874) is 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccc(OCCCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)c(OC)c1.

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

The InChIKey is INNVWOJPGFSXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O3/c1-3-9-22-14-15-28(29(18-22)37-2)38-17-7-6-16-34-27-13-5-4-12-26(27)33-31(34)23-19-30(36)35(21-23)25-11-8-10-24(32)20-25/h3-5,8,10-15,18,20,23H,1,6-7,9,16-17,19,21H2,2H3.

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

1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 574.52 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).