2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid

C26H23F3N2O4 — CID 142221181

IUPAC2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(OCc2nc3ccccc3n2CC2=CCC=CC=C2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C26H23F3N2O4/c1-2-34-23-14-18(12-13-19(23)25(32)33)35-16-24-30-21-10-6-7-11-22(21)31(24)15-17-8-4-3-5-9-20(17)26(27,28)29/h3,5-14H,2,4,15-16H2,1H3,(H,32,33)
InChIKeyJUVNNRSSJGAVLC-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.09
Rot. Bonds8

About 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid

2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 142221181) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
PubChem CID142221181
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(OCc2nc3ccccc3n2CC2=CCC=CC=C2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C26H23F3N2O4/c1-2-34-23-14-18(12-13-19(23)25(32)33)35-16-24-30-21-10-6-7-11-22(21)31(24)15-17-8-4-3-5-9-20(17)26(27,28)29/h3,5-14H,2,4,15-16H2,1H3,(H,32,33)
InChIKeyJUVNNRSSJGAVLC-UHFFFAOYSA-N
XLogP6.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221242
2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209511
2-ethoxy-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209544
2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
CID 142209527
N-benzyl-N-methyl-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]acetamide
CID 16999316
4-[[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221139
1-(azepan-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999317
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-(naphthalen-2-yloxymethyl)-1-undecylbenzimidazole
CID 4238705
1-hexyl-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 4631814
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxylic acid
CID 46309221

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid (CID 142221181) is 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid is CCOc1cc(OCc2nc3ccccc3n2CC2=CCC=CC=C2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is JUVNNRSSJGAVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-2-34-23-14-18(12-13-19(23)25(32)33)35-16-24-30-21-10-6-7-11-22(21)31(24)15-17-8-4-3-5-9-20(17)26(27,28)29/h3,5-14H,2,4,15-16H2,1H3,(H,32,33).
What are the key properties of 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 484.47 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 142221181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).