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

C26H21ClF3N3O4 — CID 68535535

IUPAC4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClF3N3O4/c1-15(2)24-22(33(32-31-24)21-5-3-4-6-23(21)37-26(28,29)30)14-36-18-11-12-19(20(27)13-18)16-7-9-17(10-8-16)25(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyBQBSGCBSEOTQOT-UHFFFAOYSA-N
MW531.92 g/mol
LogP6.89
Rot. Bonds8

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

4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 68535535) has the molecular formula C26H21ClF3N3O4 and a molecular weight of 531.92 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID68535535
Molecular FormulaC26H21ClF3N3O4
Molecular Weight531.92 g/mol
Exact Mass531.12
IUPAC Name4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C26H21ClF3N3O4/c1-15(2)24-22(33(32-31-24)21-5-3-4-6-23(21)37-26(28,29)30)14-36-18-11-12-19(20(27)13-18)16-7-9-17(10-8-16)25(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)
InChIKeyBQBSGCBSEOTQOT-UHFFFAOYSA-N
XLogP6.89
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (CID 68535535) is 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is CC(C)c1nnn(-c2ccccc2OC(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-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is BQBSGCBSEOTQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4/c1-15(2)24-22(33(32-31-24)21-5-3-4-6-23(21)37-26(28,29)30)14-36-18-11-12-19(20(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-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 531.92 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 68535535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).