2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C29H24F2N3O+ — CID 153464534

IUPAC2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C29H24F2N3O/c1-16(2)18-9-5-6-10-21(18)34-23-12-8-7-11-22(23)33(4)29(34)25-17(3)15-20(30)26-19-13-14-24(31)32-28(19)35-27(25)26/h5-16H,1-4H3/q+1
InChIKeyLBUBFTJPQIXRSE-UHFFFAOYSA-N
MW468.53 g/mol
LogP7.13
Rot. Bonds3

About 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464534) has the molecular formula C29H24F2N3O+ and a molecular weight of 468.53 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464534
Molecular FormulaC29H24F2N3O+
Molecular Weight468.53 g/mol
Exact Mass468.19
IUPAC Name2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C29H24F2N3O/c1-16(2)18-9-5-6-10-21(18)34-23-12-8-7-11-22(23)33(4)29(34)25-17(3)15-20(30)26-19-13-14-24(31)32-28(19)35-27(25)26/h5-16H,1-4H3/q+1
InChIKeyLBUBFTJPQIXRSE-UHFFFAOYSA-N
XLogP7.13
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 57.13
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

1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678
3-(1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2-imino-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-ol--hydrogen iodide (1/1)
CID 3067869
Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
6-Fluoro-1-[1-(3-methoxy-2-methylbenzoyl)piperidin-4-YL]-2-phenyl-1H-1,3-benzodiazole
CID 46091576
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione, ethoxy-
CID 3085938
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-1-benzofuran-2-yl]aniline
CID 19022768
Tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022789
Methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022812
[2-Methoxy-4,6-bis(trifluoromethyl)phenyl]-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 59046963
5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464534) is 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is LBUBFTJPQIXRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N3O/c1-16(2)18-9-5-6-10-21(18)34-23-12-8-7-11-22(23)33(4)29(34)25-17(3)15-20(30)26-19-13-14-24(31)32-28(19)35-27(25)26/h5-16H,1-4H3/q+1.
What are the key properties of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 468.53 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).