2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C22H25N3O4 — CID 166627742

IUPAC2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-14-6-8-18(9-7-14)24-13-23-25(21(24)28)12-17-10-15(2)19(16(3)11-17)29-22(4,5)20(26)27/h6-11,13H,12H2,1-5H3,(H,26,27)
InChIKeyWQPGYRHNQZVKEG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.25
Rot. Bonds6

About 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166627742) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166627742
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-14-6-8-18(9-7-14)24-13-23-25(21(24)28)12-17-10-15(2)19(16(3)11-17)29-22(4,5)20(26)27/h6-11,13H,12H2,1-5H3,(H,26,27)
InChIKeyWQPGYRHNQZVKEG-UHFFFAOYSA-N
XLogP3.25
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166627742) is 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WQPGYRHNQZVKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-6-8-18(9-7-14)24-13-23-25(21(24)28)12-17-10-15(2)19(16(3)11-17)29-22(4,5)20(26)27/h6-11,13H,12H2,1-5H3,(H,26,27).
What are the key properties of 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166627742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).