(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide

C23H18BrNO2 — CID 122195338

IUPAC(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H18NO2.BrH/c25-21(23-15-20-10-4-5-11-22(20)26-23)13-12-19-9-6-14-24(17-19)16-18-7-2-1-3-8-18;/h1-15,17H,16H2;1H/q+1;/p-1/b13-12+;
InChIKeyXTHCFMXESYJGAY-UEIGIMKUSA-M
MW420.31 g/mol
LogP1.67
Rot. Bonds5

About (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide

(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide (PubChem CID 122195338) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide
PubChem CID122195338
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H18NO2.BrH/c25-21(23-15-20-10-4-5-11-22(20)26-23)13-12-19-9-6-14-24(17-19)16-18-7-2-1-3-8-18;/h1-15,17H,16H2;1H/q+1;/p-1/b13-12+;
InChIKeyXTHCFMXESYJGAY-UEIGIMKUSA-M
XLogP1.67
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide (CID 122195338) is (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide is O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1.[Br-].
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide?
The InChIKey is XTHCFMXESYJGAY-UEIGIMKUSA-M. The full InChI is InChI=1S/C23H18NO2.BrH/c25-21(23-15-20-10-4-5-11-22(20)26-23)13-12-19-9-6-14-24(17-19)16-18-7-2-1-3-8-18;/h1-15,17H,16H2;1H/q+1;/p-1/b13-12+;.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide?
(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide has a molecular weight of 420.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide is sourced from PubChem (CID 122195338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).