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

C23H20ClFN3O3+ — CID 59267571

IUPAC5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(F)c4)cc3[nH+]2)cc1C(=O)O
InChIInChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30)/p+1
InChIKeyJHSJOYURPZQZGH-UHFFFAOYSA-O
MW440.88 g/mol
LogP5.31
Rot. Bonds5

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

5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267571) has the molecular formula C23H20ClFN3O3+ and a molecular weight of 440.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267571
Molecular FormulaC23H20ClFN3O3+
Molecular Weight440.88 g/mol
Exact Mass440.12
IUPAC Name5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(F)c4)cc3[nH+]2)cc1C(=O)O
InChIInChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30)/p+1
InChIKeyJHSJOYURPZQZGH-UHFFFAOYSA-O
XLogP5.31
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid (CID 59267571) is 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(N(C)C)c(F)c4)cc3[nH+]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is JHSJOYURPZQZGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19ClFN3O3/c1-12-4-6-14(9-15(12)22(29)30)31-23-26-19-10-16(17(24)11-20(19)27-23)13-5-7-21(28(2)3)18(25)8-13/h4-11H,1-3H3,(H,26,27)(H,29,30)/p+1.
What are the key properties of 5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(dimethylamino)-3-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 440.88 g/mol, XLogP of 5.31, 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-fluorophenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).