5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid

C24H20ClF3N3O3+ — CID 59267546

IUPAC5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(C(F)(F)F)c4)cc3[nH+]2)cc1C(=O)O
InChIInChI=1S/C24H19ClF3N3O3/c1-12-4-6-14(9-15(12)22(32)33)34-23-29-19-10-16(18(25)11-20(19)30-23)13-5-7-21(31(2)3)17(8-13)24(26,27)28/h4-11H,1-3H3,(H,29,30)(H,32,33)/p+1
InChIKeyZBOFTBOTYJSKRS-UHFFFAOYSA-O
MW490.89 g/mol
LogP6.19
Rot. Bonds5

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

5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267546) has the molecular formula C24H20ClF3N3O3+ and a molecular weight of 490.89 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267546
Molecular FormulaC24H20ClF3N3O3+
Molecular Weight490.89 g/mol
Exact Mass490.11
IUPAC Name5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(C(F)(F)F)c4)cc3[nH+]2)cc1C(=O)O
InChIInChI=1S/C24H19ClF3N3O3/c1-12-4-6-14(9-15(12)22(32)33)34-23-29-19-10-16(18(25)11-20(19)30-23)13-5-7-21(31(2)3)17(8-13)24(26,27)28/h4-11H,1-3H3,(H,29,30)(H,32,33)/p+1
InChIKeyZBOFTBOTYJSKRS-UHFFFAOYSA-O
XLogP6.19
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid with MolForge

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Related Compounds

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
US9732075, Example 5.149
CID 72694995
US9732075, Example 5.296
CID 118127015
US9732075, Example 5.303
CID 118127129

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (CID 59267546) is 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(C(F)(F)F)c4)cc3[nH+]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is ZBOFTBOTYJSKRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19ClF3N3O3/c1-12-4-6-14(9-15(12)22(32)33)34-23-29-19-10-16(18(25)11-20(19)30-23)13-5-7-21(31(2)3)17(8-13)24(26,27)28/h4-11H,1-3H3,(H,29,30)(H,32,33)/p+1.
What are the key properties of 5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 490.89 g/mol, XLogP of 6.19, 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-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).