5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C21H17ClN3O3+ — CID 59267559

IUPAC5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1
InChIInChI=1S/C21H16ClN3O3/c1-11-5-6-23-17(7-11)15-9-18-19(10-16(15)22)25-21(24-18)28-13-4-3-12(2)14(8-13)20(26)27/h3-10H,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyRBYQVJOTKAXSHI-UHFFFAOYSA-O
MW394.84 g/mol
LogP4.80
Rot. Bonds4

About 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267559) has the molecular formula C21H17ClN3O3+ and a molecular weight of 394.84 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267559
Molecular FormulaC21H17ClN3O3+
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1
InChIInChI=1S/C21H16ClN3O3/c1-11-5-6-23-17(7-11)15-9-18-19(10-16(15)22)25-21(24-18)28-13-4-3-12(2)14(8-13)20(26)27/h3-10H,1-2H3,(H,24,25)(H,26,27)/p+1
InChIKeyRBYQVJOTKAXSHI-UHFFFAOYSA-O
XLogP4.80
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267559) is 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1.
What is the InChIKey of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is RBYQVJOTKAXSHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClN3O3/c1-11-5-6-23-17(7-11)15-9-18-19(10-16(15)22)25-21(24-18)28-13-4-3-12(2)14(8-13)20(26)27/h3-10H,1-2H3,(H,24,25)(H,26,27)/p+1.
What are the key properties of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 394.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).