5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C24H18ClF3N2O6 — CID 68659453

IUPAC5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(CO)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H17ClN2O4.C2HF3O2/c1-12-2-7-15(8-16(12)21(27)28)29-22-24-19-9-17(18(23)10-20(19)25-22)14-5-3-13(11-26)4-6-14;3-2(4,5)1(6)7/h2-10,26H,11H2,1H3,(H,24,25)(H,27,28);(H,6,7)
InChIKeyGZBZRWXXDRDGTM-UHFFFAOYSA-N
MW522.86 g/mol
LogP3.89
Rot. Bonds5

About 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659453) has the molecular formula C24H18ClF3N2O6 and a molecular weight of 522.86 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659453
Molecular FormulaC24H18ClF3N2O6
Molecular Weight522.86 g/mol
Exact Mass522.08
IUPAC Name5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(CO)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H17ClN2O4.C2HF3O2/c1-12-2-7-15(8-16(12)21(27)28)29-22-24-19-9-17(18(23)10-20(19)25-22)14-5-3-13(11-26)4-6-14;3-2(4,5)1(6)7/h2-10,26H,11H2,1H3,(H,24,25)(H,27,28);(H,6,7)
InChIKeyGZBZRWXXDRDGTM-UHFFFAOYSA-N
XLogP3.89
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(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 5.162
CID 118127384
US9732075, Example 5.302
CID 118127557

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659453) is 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2[nH]c3cc(Cl)c(-c4ccc(CO)cc4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is GZBZRWXXDRDGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4.C2HF3O2/c1-12-2-7-15(8-16(12)21(27)28)29-22-24-19-9-17(18(23)10-20(19)25-22)14-5-3-13(11-26)4-6-14;3-2(4,5)1(6)7/h2-10,26H,11H2,1H3,(H,24,25)(H,27,28);(H,6,7).
What are the key properties of 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 522.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).