4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid

C26H23ClFN3O3 — CID 68530253

IUPAC4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23ClFN3O3/c1-15(2)24-23(31(30-29-24)25-21(27)5-4-6-22(25)28)14-34-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(32)33/h4-13,15H,14H2,1-3H3,(H,32,33)
InChIKeyPOXIPTJKEBZQRR-UHFFFAOYSA-N
MW479.94 g/mol
LogP6.44
Rot. Bonds7

About 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid

4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid (PubChem CID 68530253) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
PubChem CID68530253
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23ClFN3O3/c1-15(2)24-23(31(30-29-24)25-21(27)5-4-6-22(25)28)14-34-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(32)33/h4-13,15H,14H2,1-3H3,(H,32,33)
InChIKeyPOXIPTJKEBZQRR-UHFFFAOYSA-N
XLogP6.44
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]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
CID 57652734
4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 59240063
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
Methyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240208
3-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240265
4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid (CID 68530253) is 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The InChIKey is POXIPTJKEBZQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-15(2)24-23(31(30-29-24)25-21(27)5-4-6-22(25)28)14-34-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(32)33/h4-13,15H,14H2,1-3H3,(H,32,33).
What are the key properties of 4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
4-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid has a molecular weight of 479.94 g/mol, XLogP of 6.44, 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-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 68530253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).