6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid

C26H19N3O3 — CID 58073836

IUPAC6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccn5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H19N3O3/c1-16-14-21(26(30)31)24-22(15-16)28-25(29-24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)32-23-4-2-3-13-27-23/h2-15H,1H3,(H,28,29)(H,30,31)
InChIKeyQIISQENYOMIORQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.09
Rot. Bonds5

About 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073836) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073836
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccn5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H19N3O3/c1-16-14-21(26(30)31)24-22(15-16)28-25(29-24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)32-23-4-2-3-13-27-23/h2-15H,1H3,(H,28,29)(H,30,31)
InChIKeyQIISQENYOMIORQ-UHFFFAOYSA-N
XLogP6.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073836) is 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccn5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QIISQENYOMIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-16-14-21(26(30)31)24-22(15-16)28-25(29-24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)32-23-4-2-3-13-27-23/h2-15H,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(4-pyridin-2-yloxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).