2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one

C18H17N3O6 — CID 164620545

IUPAC2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCOc1cc(C(C)=O)ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C18H17N3O6/c1-11(22)12-3-4-17(18(5-12)25-2)27-9-13-7-21(20-19-13)8-14-6-15(23)16(24)10-26-14/h3-7,10,24H,8-9H2,1-2H3
InChIKeyCPKHFDUWBPMNGB-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.78
Rot. Bonds7

About 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one

2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one (PubChem CID 164620545) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
PubChem CID164620545
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCOc1cc(C(C)=O)ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C18H17N3O6/c1-11(22)12-3-4-17(18(5-12)25-2)27-9-13-7-21(20-19-13)8-14-6-15(23)16(24)10-26-14/h3-7,10,24H,8-9H2,1-2H3
InChIKeyCPKHFDUWBPMNGB-UHFFFAOYSA-N
XLogP1.78
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one (CID 164620545) is 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one is COc1cc(C(C)=O)ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1.
What is the InChIKey of 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The InChIKey is CPKHFDUWBPMNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11(22)12-3-4-17(18(5-12)25-2)27-9-13-7-21(20-19-13)8-14-6-15(23)16(24)10-26-14/h3-7,10,24H,8-9H2,1-2H3.
What are the key properties of 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one has a molecular weight of 371.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 164620545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).