2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole

C26H25BrN2O2 — CID 170036417

IUPAC2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
SMILESCc1cc(-c2nc3ccccc3n2C2(C)COC2)c(Br)c(OCc2ccccc2)c1C
InChIInChI=1S/C26H25BrN2O2/c1-17-13-20(23(27)24(18(17)2)31-14-19-9-5-4-6-10-19)25-28-21-11-7-8-12-22(21)29(25)26(3)15-30-16-26/h4-13H,14-16H2,1-3H3
InChIKeyMQHILLLLJIASGK-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.41
Rot. Bonds5

About 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole

2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole (PubChem CID 170036417) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
PubChem CID170036417
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
SMILESCc1cc(-c2nc3ccccc3n2C2(C)COC2)c(Br)c(OCc2ccccc2)c1C
InChIInChI=1S/C26H25BrN2O2/c1-17-13-20(23(27)24(18(17)2)31-14-19-9-5-4-6-10-19)25-28-21-11-7-8-12-22(21)29(25)26(3)15-30-16-26/h4-13H,14-16H2,1-3H3
InChIKeyMQHILLLLJIASGK-UHFFFAOYSA-N
XLogP6.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole?
The IUPAC name of 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole (CID 170036417) is 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole.
What is the SMILES notation for 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole?
The canonical SMILES for 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole is Cc1cc(-c2nc3ccccc3n2C2(C)COC2)c(Br)c(OCc2ccccc2)c1C.
What is the InChIKey of 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole?
The InChIKey is MQHILLLLJIASGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-17-13-20(23(27)24(18(17)2)31-14-19-9-5-4-6-10-19)25-28-21-11-7-8-12-22(21)29(25)26(3)15-30-16-26/h4-13H,14-16H2,1-3H3.
What are the key properties of 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole?
2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole has a molecular weight of 477.40 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole is sourced from PubChem (CID 170036417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).