4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid

C26H20Cl2F3N3O3 — CID 68536415

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20Cl2F3N3O3/c1-14(2)23-22(34(33-32-23)24-20(27)4-3-5-21(24)28)13-37-17-10-11-18(19(12-17)26(29,30)31)15-6-8-16(9-7-15)25(35)36/h3-12,14H,13H2,1-2H3,(H,35,36)
InChIKeyUNMAHIGGBJQEBX-UHFFFAOYSA-N
MW550.36 g/mol
LogP7.66
Rot. Bonds7

About 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 68536415) has the molecular formula C26H20Cl2F3N3O3 and a molecular weight of 550.36 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID68536415
Molecular FormulaC26H20Cl2F3N3O3
Molecular Weight550.36 g/mol
Exact Mass549.08
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20Cl2F3N3O3/c1-14(2)23-22(34(33-32-23)24-20(27)4-3-5-21(24)28)13-37-17-10-11-18(19(12-17)26(29,30)31)15-6-8-16(9-7-15)25(35)36/h3-12,14H,13H2,1-2H3,(H,35,36)
InChIKeyUNMAHIGGBJQEBX-UHFFFAOYSA-N
XLogP7.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.36
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
US10183917, Example 27
CID 122491793
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862824
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 57652733
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic Acid
CID 57652734
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240024
4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 59240063
3-Chloro-4-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240065
4-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240130
Ethyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240188

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid (CID 68536415) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is UNMAHIGGBJQEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O3/c1-14(2)23-22(34(33-32-23)24-20(27)4-3-5-21(24)28)13-37-17-10-11-18(19(12-17)26(29,30)31)15-6-8-16(9-7-15)25(35)36/h3-12,14H,13H2,1-2H3,(H,35,36).
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 550.36 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 68536415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).