2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole

C26H26Cl2N2O — CID 137474551

IUPAC2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole
SMILESCc1c(CCC(C)C)ccc2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C26H26Cl2N2O/c1-17(2)7-10-20-11-14-24-25(18(20)3)30(16-19-8-12-21(27)13-9-19)26(29-24)31-23-6-4-5-22(28)15-23/h4-6,8-9,11-15,17H,7,10,16H2,1-3H3
InChIKeyGVXWLWYHVXTJDO-UHFFFAOYSA-N
MW453.41 g/mol
LogP8.08
Rot. Bonds7

About 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole

2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole (PubChem CID 137474551) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole
PubChem CID137474551
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole
SMILESCc1c(CCC(C)C)ccc2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C26H26Cl2N2O/c1-17(2)7-10-20-11-14-24-25(18(20)3)30(16-19-8-12-21(27)13-9-19)26(29-24)31-23-6-4-5-22(28)15-23/h4-6,8-9,11-15,17H,7,10,16H2,1-3H3
InChIKeyGVXWLWYHVXTJDO-UHFFFAOYSA-N
XLogP8.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
CID 135269342
7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-6-methylheptyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 135269369
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate
CID 139478791
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
N-[1-[3-[(4-chlorophenyl)methyl]-5-methyl-2-(3-methylphenoxy)imidazol-4-yl]ethenyl]-N-methylpropan-1-amine
CID 130445800
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole?
The IUPAC name of 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole (CID 137474551) is 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole is Cc1c(CCC(C)C)ccc2nc(Oc3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole?
The InChIKey is GVXWLWYHVXTJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c1-17(2)7-10-20-11-14-24-25(18(20)3)30(16-19-8-12-21(27)13-9-19)26(29-24)31-23-6-4-5-22(28)15-23/h4-6,8-9,11-15,17H,7,10,16H2,1-3H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole?
2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole has a molecular weight of 453.41 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[(4-chlorophenyl)methyl]-7-methyl-6-(3-methylbutyl)benzimidazole is sourced from PubChem (CID 137474551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).