2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

C23H18FN2O+ — CID 153464493

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C23H18FN2O/c1-15-8-10-19-18-11-9-16(24)14-20(18)27-22(19)21(15)23-25(2)12-13-26(23)17-6-4-3-5-7-17/h3-14H,1-2H3/q+1
InChIKeyIHQZIWQQECWYFC-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.32
Rot. Bonds2

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (PubChem CID 153464493) has the molecular formula C23H18FN2O+ and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
PubChem CID153464493
Molecular FormulaC23H18FN2O+
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C23H18FN2O/c1-15-8-10-19-18-11-9-16(24)14-20(18)27-22(19)21(15)23-25(2)12-13-26(23)17-6-4-3-5-7-17/h3-14H,1-2H3/q+1
InChIKeyIHQZIWQQECWYFC-UHFFFAOYSA-N
XLogP5.32
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenyl-1-benzofuran-7-yl)-3H-imidazo[4,5-c]pyridine
CID 44534779
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 71726798
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71726802
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823
US10676479, Example 67
CID 139346297
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
1-[(2-Chlorophenyl)methyl]-4-[(4-dibenzofuran-1-ylphenyl)methyl]imidazol-2-amine
CID 57327999
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426
1-[4-(1-Benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
CID 70685479
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 70685481
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
CID 71726420

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (CID 153464493) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is IHQZIWQQECWYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN2O/c1-15-8-10-19-18-11-9-16(24)14-20(18)27-22(19)21(15)23-25(2)12-13-26(23)17-6-4-3-5-7-17/h3-14H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 357.41 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 153464493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).