5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid

C22H17ClFN2O4+ — CID 59267455

IUPAC5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28)/p+1
InChIKeyZYPUMJMGMIHXIW-UHFFFAOYSA-O
MW427.84 g/mol
LogP5.25
Rot. Bonds5

About 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267455) has the molecular formula C22H17ClFN2O4+ and a molecular weight of 427.84 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267455
Molecular FormulaC22H17ClFN2O4+
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28)/p+1
InChIKeyZYPUMJMGMIHXIW-UHFFFAOYSA-O
XLogP5.25
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
methyl N-[6-[2-(5-chloro-2-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 68813751
US9732075, Example 5.149
CID 72694995

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (CID 59267455) is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is COc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is ZYPUMJMGMIHXIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28)/p+1.
What are the key properties of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 427.84 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).