1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole

C16H14Cl2N2O — CID 107622390

IUPAC1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
SMILESCOc1cc(-n2c(CCl)nc3ccc(C)cc32)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O/c1-10-3-6-13-14(7-10)20(16(9-17)19-13)11-4-5-12(18)15(8-11)21-2/h3-8H,9H2,1-2H3
InChIKeyDFSPBPKEGIFLAV-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.73
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole

1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole (PubChem CID 107622390) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
PubChem CID107622390
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
SMILESCOc1cc(-n2c(CCl)nc3ccc(C)cc32)ccc1Cl
InChIInChI=1S/C16H14Cl2N2O/c1-10-3-6-13-14(7-10)20(16(9-17)19-13)11-4-5-12(18)15(8-11)21-2/h3-8H,9H2,1-2H3
InChIKeyDFSPBPKEGIFLAV-UHFFFAOYSA-N
XLogP4.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 107622367
6-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
6-(4-chloro-3-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 107622373
2-(chloromethyl)-6-fluoro-1-(3-fluoro-4-methoxyphenyl)benzimidazole
CID 62377722
1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107614232
5,6-dichloro-2-(chloromethyl)-1-(2-chloro-5-methylphenyl)benzimidazole
CID 107637779
6-chloro-2-(chloromethyl)-1-(3-methoxyphenyl)benzimidazole
CID 115470981
1-(3-bromo-4-chlorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471721
1-(4-fluoro-3-methoxyphenyl)-6-methylbenzimidazol-2-amine
CID 114840209

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole (CID 107622390) is 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole is COc1cc(-n2c(CCl)nc3ccc(C)cc32)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The InChIKey is DFSPBPKEGIFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-10-3-6-13-14(7-10)20(16(9-17)19-13)11-4-5-12(18)15(8-11)21-2/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole has a molecular weight of 321.21 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole is sourced from PubChem (CID 107622390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).