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

C25H20Cl2FN3O3 — CID 68531941

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C25H20Cl2FN3O3/c1-14(2)23-22(31(30-29-23)24-19(26)4-3-5-20(24)27)13-34-17-10-11-18(21(28)12-17)15-6-8-16(9-7-15)25(32)33/h3-12,14H,13H2,1-2H3,(H,32,33)
InChIKeyRPCBTUZQSJOSAP-UHFFFAOYSA-N
MW500.36 g/mol
LogP6.78
Rot. Bonds7

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

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid (PubChem CID 68531941) has the molecular formula C25H20Cl2FN3O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
PubChem CID68531941
Molecular FormulaC25H20Cl2FN3O3
Molecular Weight500.36 g/mol
Exact Mass499.09
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C25H20Cl2FN3O3/c1-14(2)23-22(31(30-29-23)24-19(26)4-3-5-20(24)27)13-34-17-10-11-18(21(28)12-17)15-6-8-16(9-7-15)25(32)33/h3-12,14H,13H2,1-2H3,(H,32,33)
InChIKeyRPCBTUZQSJOSAP-UHFFFAOYSA-N
XLogP6.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
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
Methyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240208

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid (CID 68531941) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid?
The InChIKey is RPCBTUZQSJOSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O3/c1-14(2)23-22(31(30-29-23)24-19(26)4-3-5-20(24)27)13-34-17-10-11-18(21(28)12-17)15-6-8-16(9-7-15)25(32)33/h3-12,14H,13H2,1-2H3,(H,32,33).
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid has a molecular weight of 500.36 g/mol, XLogP of 6.78, 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-fluorophenyl]benzoic acid is sourced from PubChem (CID 68531941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).