1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole

C15H11BrCl2N2O — CID 104838359

IUPAC1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3c(Cl)cccc32)cc1Br
InChIInChI=1S/C15H11BrCl2N2O/c1-21-13-6-5-9(7-10(13)16)20-12-4-2-3-11(18)15(12)19-14(20)8-17/h2-7H,8H2,1H3
InChIKeyRKQSTGWXXTXLPM-UHFFFAOYSA-N
MW386.08 g/mol
LogP5.19
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole

1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole (PubChem CID 104838359) has the molecular formula C15H11BrCl2N2O and a molecular weight of 386.08 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole
PubChem CID104838359
Molecular FormulaC15H11BrCl2N2O
Molecular Weight386.08 g/mol
Exact Mass383.94
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3c(Cl)cccc32)cc1Br
InChIInChI=1S/C15H11BrCl2N2O/c1-21-13-6-5-9(7-10(13)16)20-12-4-2-3-11(18)15(12)19-14(20)8-17/h2-7H,8H2,1H3
InChIKeyRKQSTGWXXTXLPM-UHFFFAOYSA-N
XLogP5.19
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.08
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)benzimidazole
CID 104837657
1-(3-bromo-4-chlorophenyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 104838473
4-chloro-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 104837476
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
4-chloro-2-(chloromethyl)-1-(2,5-dibromophenyl)benzimidazole
CID 104837784
4-chloro-1-(3-chloro-4-methoxyphenyl)benzimidazol-2-amine
CID 104836895
1-(5-bromo-2,4-difluorophenyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 102854323
4-chloro-1-(3-chloro-2-fluorophenyl)-2-(chloromethyl)benzimidazole
CID 104837582
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
4-chloro-2-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)benzimidazole
CID 104838594
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
1-(3-bromo-4-methoxyphenyl)-5-chloro-6-fluorobenzimidazol-2-amine
CID 66077160

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole (CID 104838359) is 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole is COc1ccc(-n2c(CCl)nc3c(Cl)cccc32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole?
The InChIKey is RKQSTGWXXTXLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O/c1-21-13-6-5-9(7-10(13)16)20-12-4-2-3-11(18)15(12)19-14(20)8-17/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole?
1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole has a molecular weight of 386.08 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-chloro-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 104838359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).