2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C27H23BrN2O3 — CID 71509169

IUPAC2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1.[Br-]
InChIInChI=1S/C27H23N2O3.BrH/c1-31-23-13-11-20(12-14-23)24(30)18-28-15-16-29(19-28)27(21-7-3-2-4-8-21)26-17-22-9-5-6-10-25(22)32-26;/h2-17,19,27H,18H2,1H3;1H/q+1;/p-1
InChIKeyBUUDXXWPIJYQAQ-UHFFFAOYSA-M
MW503.40 g/mol
LogP2.06
Rot. Bonds7

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

2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 71509169) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID71509169
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1.[Br-]
InChIInChI=1S/C27H23N2O3.BrH/c1-31-23-13-11-20(12-14-23)24(30)18-28-15-16-29(19-28)27(21-7-3-2-4-8-21)26-17-22-9-5-6-10-25(22)32-26;/h2-17,19,27H,18H2,1H3;1H/q+1;/p-1
InChIKeyBUUDXXWPIJYQAQ-UHFFFAOYSA-M
XLogP2.06
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 71509169) is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccn(C(c3ccccc3)c3cc4ccccc4o3)c2)cc1.[Br-].
What is the InChIKey of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is BUUDXXWPIJYQAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N2O3.BrH/c1-31-23-13-11-20(12-14-23)24(30)18-28-15-16-29(19-28)27(21-7-3-2-4-8-21)26-17-22-9-5-6-10-25(22)32-26;/h2-17,19,27H,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 503.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 71509169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).