3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol

C23H21BrN2O — CID 19354011

IUPAC3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol
SMILESCc1cc(C)cc(-c2nc3ccc(O)cc3n2Cc2ccccc2CBr)c1
InChIInChI=1S/C23H21BrN2O/c1-15-9-16(2)11-19(10-15)23-25-21-8-7-20(27)12-22(21)26(23)14-18-6-4-3-5-17(18)13-24/h3-12,27H,13-14H2,1-2H3
InChIKeyGIUGXQUKMPVOOD-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.97
Rot. Bonds4

About 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol

3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol (PubChem CID 19354011) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol.

Molecular Properties

Compound Name3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol
PubChem CID19354011
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol
SMILESCc1cc(C)cc(-c2nc3ccc(O)cc3n2Cc2ccccc2CBr)c1
InChIInChI=1S/C23H21BrN2O/c1-15-9-16(2)11-19(10-15)23-25-21-8-7-20(27)12-22(21)26(23)14-18-6-4-3-5-17(18)13-24/h3-12,27H,13-14H2,1-2H3
InChIKeyGIUGXQUKMPVOOD-UHFFFAOYSA-N
XLogP5.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol?
The IUPAC name of 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol (CID 19354011) is 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol.
What is the SMILES notation for 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol?
The canonical SMILES for 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol is Cc1cc(C)cc(-c2nc3ccc(O)cc3n2Cc2ccccc2CBr)c1.
What is the InChIKey of 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol?
The InChIKey is GIUGXQUKMPVOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O/c1-15-9-16(2)11-19(10-15)23-25-21-8-7-20(27)12-22(21)26(23)14-18-6-4-3-5-17(18)13-24/h3-12,27H,13-14H2,1-2H3.
What are the key properties of 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol?
3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol has a molecular weight of 421.34 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)phenyl]methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-ol is sourced from PubChem (CID 19354011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).