2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone

C32H27N2O2+ — CID 71509881

IUPAC2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
SMILESCCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H27N2O2/c1-2-31-33(22-28(35)26-17-16-23-10-6-7-13-25(23)20-26)18-19-34(31)32(24-11-4-3-5-12-24)30-21-27-14-8-9-15-29(27)36-30/h3-21,32H,2,22H2,1H3/q+1
InChIKeyONGZPRWOIMQJIH-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.76
Rot. Bonds7

About 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone

2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone (PubChem CID 71509881) has the molecular formula C32H27N2O2+ and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
PubChem CID71509881
Molecular FormulaC32H27N2O2+
Molecular Weight471.58 g/mol
Exact Mass471.21
IUPAC Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone
SMILESCCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H27N2O2/c1-2-31-33(22-28(35)26-17-16-23-10-6-7-13-25(23)20-26)18-19-34(31)32(24-11-4-3-5-12-24)30-21-27-14-8-9-15-29(27)36-30/h3-21,32H,2,22H2,1H3/q+1
InChIKeyONGZPRWOIMQJIH-UHFFFAOYSA-N
XLogP6.76
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.76
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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Related Compounds

2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71510047
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
CID 71509889
2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 73346243
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
CID 71509450
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
CID 71509307
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
(5-ethylfuran-2-yl)-naphthalen-2-ylmethanone
CID 62344776
1-naphthalen-2-yl-3-(1-phenylethylamino)propan-1-one
CID 70926564
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
CID 57079600

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone (CID 71509881) is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone is CCc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone?
The InChIKey is ONGZPRWOIMQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2O2/c1-2-31-33(22-28(35)26-17-16-23-10-6-7-13-25(23)20-26)18-19-34(31)32(24-11-4-3-5-12-24)30-21-27-14-8-9-15-29(27)36-30/h3-21,32H,2,22H2,1H3/q+1.
What are the key properties of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone?
2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone has a molecular weight of 471.58 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]-2-ethylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 71509881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).