2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide

C25H19BrN2O2 — CID 70685481

IUPAC2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C25H19N2O2.BrH/c28-23(19-6-2-1-3-7-19)17-26-14-15-27(18-26)22-12-10-20(11-13-22)25-16-21-8-4-5-9-24(21)29-25;/h1-16,18H,17H2;1H/q+1;/p-1
InChIKeyRFNONWGCFPFODJ-UHFFFAOYSA-M
MW459.34 g/mol
LogP2.06
Rot. Bonds5

About 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide

2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 70685481) has the molecular formula C25H19BrN2O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID70685481
Molecular FormulaC25H19BrN2O2
Molecular Weight459.34 g/mol
Exact Mass458.06
IUPAC Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C25H19N2O2.BrH/c28-23(19-6-2-1-3-7-19)17-26-14-15-27(18-26)22-12-10-20(11-13-22)25-16-21-8-4-5-9-24(21)29-25;/h1-16,18H,17H2;1H/q+1;/p-1
InChIKeyRFNONWGCFPFODJ-UHFFFAOYSA-M
XLogP2.06
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide (CID 70685481) is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is RFNONWGCFPFODJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19N2O2.BrH/c28-23(19-6-2-1-3-7-19)17-26-14-15-27(18-26)22-12-10-20(11-13-22)25-16-21-8-4-5-9-24(21)29-25;/h1-16,18H,17H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 459.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 70685481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).