4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

C23H21ClN2O3 — CID 67701865

IUPAC4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccc(Cl)cc4)cccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H21ClN2O3/c1-27-19-12-16(13-20(28-2)22(19)29-3)23-25-18-6-4-5-15(21(18)26-23)11-14-7-9-17(24)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,25,26)
InChIKeySTYURFWIENHDEG-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.50
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 67701865) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID67701865
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccc(Cl)cc4)cccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H21ClN2O3/c1-27-19-12-16(13-20(28-2)22(19)29-3)23-25-18-6-4-5-15(21(18)26-23)11-14-7-9-17(24)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,25,26)
InChIKeySTYURFWIENHDEG-UHFFFAOYSA-N
XLogP5.50
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 67701865) is 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2nc3c(Cc4ccc(Cl)cc4)cccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is STYURFWIENHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-27-19-12-16(13-20(28-2)22(19)29-3)23-25-18-6-4-5-15(21(18)26-23)11-14-7-9-17(24)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 408.89 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 67701865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).