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

C26H22ClF3N2O5 — CID 68659464

IUPAC5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCCCc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21ClN2O3.C2HF3O2/c1-3-4-15-6-8-16(9-7-15)19-12-21-22(13-20(19)25)27-24(26-21)30-17-10-5-14(2)18(11-17)23(28)29;3-2(4,5)1(6)7/h5-13H,3-4H2,1-2H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyOKYFGWNFVQQLKH-UHFFFAOYSA-N
MW534.92 g/mol
LogP5.35
Rot. Bonds6

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

5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659464) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID68659464
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCCCc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21ClN2O3.C2HF3O2/c1-3-4-15-6-8-16(9-7-15)19-12-21-22(13-20(19)25)27-24(26-21)30-17-10-5-14(2)18(11-17)23(28)29;3-2(4,5)1(6)7/h5-13H,3-4H2,1-2H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyOKYFGWNFVQQLKH-UHFFFAOYSA-N
XLogP5.35
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659464) is 5-[[6-chloro-5-(4-propylphenyl)-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-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is CCCc1ccc(-c2cc3[nH+]c(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is OKYFGWNFVQQLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3.C2HF3O2/c1-3-4-15-6-8-16(9-7-15)19-12-21-22(13-20(19)25)27-24(26-21)30-17-10-5-14(2)18(11-17)23(28)29;3-2(4,5)1(6)7/h5-13H,3-4H2,1-2H3,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?
5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 534.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-propylphenyl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).