1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole

C21H16BrClN2O — CID 16997072

IUPAC1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrClN2O/c22-16-7-5-15(6-8-16)13-25-20-4-2-1-3-19(20)24-21(25)14-26-18-11-9-17(23)10-12-18/h1-12H,13-14H2
InChIKeyGHUNPWHEYFJXIC-UHFFFAOYSA-N
MW427.73 g/mol
LogP6.08
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole

1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole (PubChem CID 16997072) has the molecular formula C21H16BrClN2O and a molecular weight of 427.73 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
PubChem CID16997072
Molecular FormulaC21H16BrClN2O
Molecular Weight427.73 g/mol
Exact Mass426.01
IUPAC Name1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrClN2O/c22-16-7-5-15(6-8-16)13-25-20-4-2-1-3-19(20)24-21(25)14-26-18-11-9-17(23)10-12-18/h1-12H,13-14H2
InChIKeyGHUNPWHEYFJXIC-UHFFFAOYSA-N
XLogP6.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-[(4-chlorophenoxy)methyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole
CID 3789114
2-[(4-chlorophenoxy)methyl]-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 16997069
2-[(2-methoxyphenoxy)methyl]-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 16997463
2-[(4-chlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879299
1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998333
2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
CID 10290063
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
6-chloro-2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126909
1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
2-[(4-chlorophenoxy)methyl]-1-(2-cyclohexylethyl)benzimidazole
CID 3631447

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole (CID 16997072) is 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole is Clc1ccc(OCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole?
The InChIKey is GHUNPWHEYFJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O/c22-16-7-5-15(6-8-16)13-25-20-4-2-1-3-19(20)24-21(25)14-26-18-11-9-17(23)10-12-18/h1-12H,13-14H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole?
1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole has a molecular weight of 427.73 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).