1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole

C21H17BrN2O — CID 17001698

IUPAC1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
SMILESCOc1cccc(-c2nc3ccccc3n2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrN2O/c1-25-18-6-4-5-16(13-18)21-23-19-7-2-3-8-20(19)24(21)14-15-9-11-17(22)12-10-15/h2-13H,14H2,1H3
InChIKeyDHPUBRLZABLGNO-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.52
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole

1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole (PubChem CID 17001698) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
PubChem CID17001698
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
SMILESCOc1cccc(-c2nc3ccccc3n2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrN2O/c1-25-18-6-4-5-16(13-18)21-23-19-7-2-3-8-20(19)24(21)14-15-9-11-17(22)12-10-15/h2-13H,14H2,1H3
InChIKeyDHPUBRLZABLGNO-UHFFFAOYSA-N
XLogP5.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838
1-[(2,6-dichlorophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001690
2-(3,5-dimethoxyphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 20930584
1-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)benzimidazole
CID 20930586
2-(3,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]benzimidazole
CID 20930563
2-(4-bromophenyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 17001142
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
2-(4-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 17001152
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole (CID 17001698) is 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole is COc1cccc(-c2nc3ccccc3n2Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole?
The InChIKey is DHPUBRLZABLGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O/c1-25-18-6-4-5-16(13-18)21-23-19-7-2-3-8-20(19)24(21)14-15-9-11-17(22)12-10-15/h2-13H,14H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole?
1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole has a molecular weight of 393.28 g/mol, XLogP of 5.52, 4 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-(3-methoxyphenyl)benzimidazole is sourced from PubChem (CID 17001698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).