2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C25H22F2N3O+ — CID 153464274

IUPAC2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=1S/C25H22F2N3O/c1-14(2)16-7-5-6-8-20(16)30-10-9-29(4)25(30)17-12-21-18(11-15(17)3)23-19(26)13-22(27)28-24(23)31-21/h5-14H,1-4H3/q+1
InChIKeyWDPXRKSSGMJINJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.97
Rot. Bonds3

About 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464274) has the molecular formula C25H22F2N3O+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464274
Molecular FormulaC25H22F2N3O+
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=1S/C25H22F2N3O/c1-14(2)16-7-5-6-8-20(16)30-10-9-29(4)25(30)17-12-21-18(11-15(17)3)23-19(26)13-22(27)28-24(23)31-21/h5-14H,1-4H3/q+1
InChIKeyWDPXRKSSGMJINJ-UHFFFAOYSA-N
XLogP5.97
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
Fasn-IN-5
CID 57519543
US10676479, Example 67
CID 139346297
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
N-(benzofuran-4-ylmethyl)-8-(4-
CID 139346257
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
3-(1-Benzofuran-6-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
CID 172452115
[4-[3-(1-Benzofuran-5-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 177376547
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240
1-(2,4-diisopropyldibenzo[b,d]furan-3-yl)-2-phenyl-1H-imidazole
CID 58400869
N,2-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-benzofuran-5-carboxamide
CID 72862890
2-{3-[3-(Benzofuran-2-yl)-4-fluorophenyl]-8-fluoroimidazo[1,2-alpha]pyridin-7-yl}propan-2-ol
CID 9978542

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464274) is 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1nc(F)cc(F)c12.
What is the InChIKey of 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WDPXRKSSGMJINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N3O/c1-14(2)16-7-5-6-8-20(16)30-10-9-29(4)25(30)17-12-21-18(11-15(17)3)23-19(26)13-22(27)28-24(23)31-21/h5-14H,1-4H3/q+1.
What are the key properties of 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 418.47 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-methyl-7-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).