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

C22H18ClN3O5 — CID 68659774

IUPAC5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
SMILESCc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1.O=C[O-]
InChIInChI=1S/C21H16ClN3O3.CH2O2/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;2-1-3/h3-10H,1-2H3,(H,24,25)(H,26,27);1H,(H,2,3)
InChIKeyCCEKAROLMPFWRV-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.17
Rot. Bonds4

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

5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate (PubChem CID 68659774) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
PubChem CID68659774
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
SMILESCc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1.O=C[O-]
InChIInChI=1S/C21H16ClN3O3.CH2O2/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;2-1-3/h3-10H,1-2H3,(H,24,25)(H,26,27);1H,(H,2,3)
InChIKeyCCEKAROLMPFWRV-UHFFFAOYSA-N
XLogP3.17
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
CID 135567398
5-((6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256693
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 60171744
5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 118053829
5-((6-([1,1'-biphenyl]-4-yl)-5-chloro-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid
CID 45256689
5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267750
3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 68659463
5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903174
2-chloro-5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 137640245
2-chloro-5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 137649820
5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
CID 134263409
5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
CID 134263414

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 formate?
The IUPAC name of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate (CID 68659774) is 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate.
What is the SMILES notation for 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate?
The canonical SMILES for 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate is Cc1cc[nH+]c(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c1.O=C[O-].
What is the InChIKey of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate?
The InChIKey is CCEKAROLMPFWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3.CH2O2/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;2-1-3/h3-10H,1-2H3,(H,24,25)(H,26,27);1H,(H,2,3).
What are the key properties of 5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate?
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate has a molecular weight of 439.86 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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 formate is sourced from PubChem (CID 68659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).