4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

C26H21ClF3N3O3 — CID 68534448

IUPAC4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClF3N3O3/c1-15(2)24-23(33(32-31-24)22-6-4-3-5-20(22)26(28,29)30)14-36-18-11-12-19(21(27)13-18)16-7-9-17(10-8-16)25(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyJOIQGANWBQEPNR-UHFFFAOYSA-N
MW515.92 g/mol
LogP7.01
Rot. Bonds7

About 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 68534448) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID68534448
Molecular FormulaC26H21ClF3N3O3
Molecular Weight515.92 g/mol
Exact Mass515.12
IUPAC Name4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClF3N3O3/c1-15(2)24-23(33(32-31-24)22-6-4-3-5-20(22)26(28,29)30)14-36-18-11-12-19(21(27)13-18)16-7-9-17(10-8-16)25(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyJOIQGANWBQEPNR-UHFFFAOYSA-N
XLogP7.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]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
3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722186
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
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
4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240293
2-[4-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]acetic acid
CID 59240346
Ethyl 4-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240467

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (CID 68534448) is 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is CC(C)c1nnn(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is JOIQGANWBQEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c1-15(2)24-23(33(32-31-24)22-6-4-3-5-20(22)26(28,29)30)14-36-18-11-12-19(21(27)13-18)16-7-9-17(10-8-16)25(34)35/h3-13,15H,14H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 515.92 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 68534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).