5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol

C21H17FN2O5 — CID 142221114

IUPAC5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol
SMILESOOOc1cccc(OCc2nc3ccccc3n2Cc2ccc(F)cc2O)c1
InChIInChI=1S/C21H17FN2O5/c22-15-9-8-14(20(25)10-15)12-24-19-7-2-1-6-18(19)23-21(24)13-27-16-4-3-5-17(11-16)28-29-26/h1-11,25-26H,12-13H2
InChIKeyCAFJJNXETKRLAU-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.29
Rot. Bonds7

About 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol

5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol (PubChem CID 142221114) has the molecular formula C21H17FN2O5 and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol
PubChem CID142221114
Molecular FormulaC21H17FN2O5
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol
SMILESOOOc1cccc(OCc2nc3ccccc3n2Cc2ccc(F)cc2O)c1
InChIInChI=1S/C21H17FN2O5/c22-15-9-8-14(20(25)10-15)12-24-19-7-2-1-6-18(19)23-21(24)13-27-16-4-3-5-17(11-16)28-29-26/h1-11,25-26H,12-13H2
InChIKeyCAFJJNXETKRLAU-UHFFFAOYSA-N
XLogP4.29
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998087
methyl 2-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]methoxy]phenyl]acetate
CID 70037006
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole
CID 16998729
2-[(4-chlorophenoxy)methyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole
CID 3789114
5-fluoro-2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 83130766
1-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)benzimidazole
CID 71620987
2-[2-[(3-chlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 86297263
1-[(2-fluorophenyl)methyl]-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878085
2-[(4-ethylphenoxy)methyl]-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 16998336
2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanamine
CID 28752967
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol?
The IUPAC name of 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol (CID 142221114) is 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol is OOOc1cccc(OCc2nc3ccccc3n2Cc2ccc(F)cc2O)c1.
What is the InChIKey of 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol?
The InChIKey is CAFJJNXETKRLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5/c22-15-9-8-14(20(25)10-15)12-24-19-7-2-1-6-18(19)23-21(24)13-27-16-4-3-5-17(11-16)28-29-26/h1-11,25-26H,12-13H2.
What are the key properties of 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol?
5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol has a molecular weight of 396.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-[[3-(trioxidanyl)phenoxy]methyl]benzimidazol-1-yl]methyl]phenol is sourced from PubChem (CID 142221114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).