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

C25H20Cl3N3O3 — CID 68535456

IUPAC4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C25H20Cl3N3O3/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)
InChIKeyOCIGWXGVZSSCJH-UHFFFAOYSA-N
MW516.81 g/mol
LogP7.30
Rot. Bonds7

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

4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 68535456) has the molecular formula C25H20Cl3N3O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID68535456
Molecular FormulaC25H20Cl3N3O3
Molecular Weight516.81 g/mol
Exact Mass515.06
IUPAC Name4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C25H20Cl3N3O3/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)
InChIKeyOCIGWXGVZSSCJH-UHFFFAOYSA-N
XLogP7.30
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid (CID 68535456) is 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is OCIGWXGVZSSCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O3/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-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid?
4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 516.81 g/mol, XLogP of 7.30, 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-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 68535456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).