(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide

C23H17Br2NO2 — CID 122195340

IUPAC(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H17BrNO2.BrH/c24-20-9-3-1-8-19(20)16-25-13-5-6-17(15-25)11-12-21(26)23-14-18-7-2-4-10-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-11+;
InChIKeyWFAOTIJBXVKSOI-CALJPSDSSA-M
MW499.20 g/mol
LogP2.43
Rot. Bonds5

About (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide

(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide (PubChem CID 122195340) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide
PubChem CID122195340
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C23H17BrNO2.BrH/c24-20-9-3-1-8-19(20)16-25-13-5-6-17(15-25)11-12-21(26)23-14-18-7-2-4-10-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-11+;
InChIKeyWFAOTIJBXVKSOI-CALJPSDSSA-M
XLogP2.43
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.20
LogP ≤ 52.43
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-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide (CID 122195340) is (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide is O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1.[Br-].
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
The InChIKey is WFAOTIJBXVKSOI-CALJPSDSSA-M. The full InChI is InChI=1S/C23H17BrNO2.BrH/c24-20-9-3-1-8-19(20)16-25-13-5-6-17(15-25)11-12-21(26)23-14-18-7-2-4-10-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-11+;.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide?
(E)-1-(1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide has a molecular weight of 499.20 g/mol, XLogP of 2.43, 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-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide is sourced from PubChem (CID 122195340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).