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

C31H23BrN2O2 — CID 70689692

IUPAC2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
SMILESO=C(c1ccccc1)C(c1ccccc1)[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-]
InChIInChI=1S/C31H23N2O2.BrH/c34-31(25-11-5-2-6-12-25)30(24-9-3-1-4-10-24)33-20-19-32(22-33)27-17-15-23(16-18-27)29-21-26-13-7-8-14-28(26)35-29;/h1-22,30H;1H/q+1;/p-1
InChIKeyLDSVZESQLUOCAQ-UHFFFAOYSA-M
MW535.44 g/mol
LogP3.65
Rot. Bonds6

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

2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide (PubChem CID 70689692) has the molecular formula C31H23BrN2O2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide.

Molecular Properties

Compound Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
PubChem CID70689692
Molecular FormulaC31H23BrN2O2
Molecular Weight535.44 g/mol
Exact Mass534.09
IUPAC Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
SMILESO=C(c1ccccc1)C(c1ccccc1)[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-]
InChIInChI=1S/C31H23N2O2.BrH/c34-31(25-11-5-2-6-12-25)30(24-9-3-1-4-10-24)33-20-19-32(22-33)27-17-15-23(16-18-27)29-21-26-13-7-8-14-28(26)35-29;/h1-22,30H;1H/q+1;/p-1
InChIKeyLDSVZESQLUOCAQ-UHFFFAOYSA-M
XLogP3.65
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide?
The IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide (CID 70689692) is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide.
What is the SMILES notation for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide?
The canonical SMILES for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide is O=C(c1ccccc1)C(c1ccccc1)[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-].
What is the InChIKey of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide?
The InChIKey is LDSVZESQLUOCAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23N2O2.BrH/c34-31(25-11-5-2-6-12-25)30(24-9-3-1-4-10-24)33-20-19-32(22-33)27-17-15-23(16-18-27)29-21-26-13-7-8-14-28(26)35-29;/h1-22,30H;1H/q+1;/p-1.
What are the key properties of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide?
2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1,2-diphenylethanone bromide has a molecular weight of 535.44 g/mol, XLogP of 3.65, 6 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]-1,2-diphenylethanone bromide is sourced from PubChem (CID 70689692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).