(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide

C23H18BrNO2 — CID 122195627

IUPAC(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H18NO2.BrH/c25-21(23-16-20-8-4-5-9-22(20)26-23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19;/h1-16H,17H2;1H/q+1;/p-1/b11-10+;
InChIKeyBSZJHBFFHGYMCU-ASTDGNLGSA-M
MW420.31 g/mol
LogP1.67
Rot. Bonds5

About (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide

(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide (PubChem CID 122195627) 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-4-yl)prop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide
PubChem CID122195627
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H18NO2.BrH/c25-21(23-16-20-8-4-5-9-22(20)26-23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19;/h1-16H,17H2;1H/q+1;/p-1/b11-10+;
InChIKeyBSZJHBFFHGYMCU-ASTDGNLGSA-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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Related Compounds

Furegrelate
CID 3437
Furegrelate Sodium
CID 23724912
4-(2-Benzofuranyl)pyridine
CID 65590
Inicarone
CID 65811
1-{[(E)-Pyridin-4-ylmethylimino]-methyl}-6,7,8,9-tetrahydro-dibenzofuran-2-ol
CID 916087
N'-(1-benzofuran-2-carbonyl)pyridine-4-carbohydrazide
CID 2390945
N'-(3-methyl-1-benzofuran-2-carbonyl)pyridine-4-carbohydrazide
CID 7677977
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
Sodium 5-(3-pyridinylmethyl)-2-benzofurancarboxylate
CID 23663954
4-[5-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-3-yl]pyridine
CID 45482767
4-(Benzofuran-5-yl)pyridine
CID 69909895
1-Benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide
CID 118730819

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide (CID 122195627) is (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide is O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1.[Br-].
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide?
The InChIKey is BSZJHBFFHGYMCU-ASTDGNLGSA-M. The full InChI is InChI=1S/C23H18NO2.BrH/c25-21(23-16-20-8-4-5-9-22(20)26-23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19;/h1-16H,17H2;1H/q+1;/p-1/b11-10+;.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide?
(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-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-4-yl)prop-2-en-1-one bromide is sourced from PubChem (CID 122195627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).