2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C23H27N3O4 — CID 166630824

IUPAC2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-6-17-7-9-19(10-8-17)25-14-24-26(22(25)29)13-18-11-15(2)20(16(3)12-18)30-23(4,5)21(27)28/h7-12,14H,6,13H2,1-5H3,(H,27,28)
InChIKeyFOHRUUBOCOTEHA-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 166630824) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID166630824
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-6-17-7-9-19(10-8-17)25-14-24-26(22(25)29)13-18-11-15(2)20(16(3)12-18)30-23(4,5)21(27)28/h7-12,14H,6,13H2,1-5H3,(H,27,28)
InChIKeyFOHRUUBOCOTEHA-UHFFFAOYSA-N
XLogP3.50
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 166630824) is 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1.
What is the InChIKey of 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is FOHRUUBOCOTEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-6-17-7-9-19(10-8-17)25-14-24-26(22(25)29)13-18-11-15(2)20(16(3)12-18)30-23(4,5)21(27)28/h7-12,14H,6,13H2,1-5H3,(H,27,28).
What are the key properties of 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 409.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166630824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).