2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

C23H23N2O3+ — CID 73346243

IUPAC2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23N2O3/c1-3-23-24(15-20-14-18-6-4-5-7-22(18)28-20)12-13-25(23)16-21(26)17-8-10-19(27-2)11-9-17/h4-14H,3,15-16H2,1-2H3/q+1
InChIKeyCMEDSSDQIWOEGT-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.02
Rot. Bonds7

About 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 73346243) has the molecular formula C23H23N2O3+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID73346243
Molecular FormulaC23H23N2O3+
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23N2O3/c1-3-23-24(15-20-14-18-6-4-5-7-22(18)28-20)12-13-25(23)16-21(26)17-8-10-19(27-2)11-9-17/h4-14H,3,15-16H2,1-2H3/q+1
InChIKeyCMEDSSDQIWOEGT-UHFFFAOYSA-N
XLogP4.02
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.02
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-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 73346243) is 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is CMEDSSDQIWOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O3/c1-3-23-24(15-20-14-18-6-4-5-7-22(18)28-20)12-13-25(23)16-21(26)17-8-10-19(27-2)11-9-17/h4-14H,3,15-16H2,1-2H3/q+1.
What are the key properties of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 4.02, 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-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 73346243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).