2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

C21H21N3O4 — CID 45480025

IUPAC2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1cc(C)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-13-8-17(15(3)25)9-14(2)21(13)28-12-18-10-24(23-22-18)11-20(27)16-4-6-19(26)7-5-16/h4-10,26H,11-12H2,1-3H3
InChIKeyPVWZZDMSTZDYTL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.27
Rot. Bonds7

About 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480025) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480025
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1cc(C)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-13-8-17(15(3)25)9-14(2)21(13)28-12-18-10-24(23-22-18)11-20(27)16-4-6-19(26)7-5-16/h4-10,26H,11-12H2,1-3H3
InChIKeyPVWZZDMSTZDYTL-UHFFFAOYSA-N
XLogP3.27
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480025) is 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is CC(=O)c1cc(C)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1.
What is the InChIKey of 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is PVWZZDMSTZDYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-8-17(15(3)25)9-14(2)21(13)28-12-18-10-24(23-22-18)11-20(27)16-4-6-19(26)7-5-16/h4-10,26H,11-12H2,1-3H3.
What are the key properties of 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 379.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetyl-2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).