methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate

C17H16N2O8 — CID 23171834

IUPACmethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate
SMILESCOC(=O)COC1(Oc2nc(OC)cc(OC)n2)OC(=O)c2ccccc21
InChIInChI=1S/C17H16N2O8/c1-22-12-8-13(23-2)19-16(18-12)27-17(25-9-14(20)24-3)11-7-5-4-6-10(11)15(21)26-17/h4-8H,9H2,1-3H3
InChIKeyQXCCARNJNJIOJP-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.04
Rot. Bonds7

About methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate

methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate (PubChem CID 23171834) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate
PubChem CID23171834
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate
SMILESCOC(=O)COC1(Oc2nc(OC)cc(OC)n2)OC(=O)c2ccccc21
InChIInChI=1S/C17H16N2O8/c1-22-12-8-13(23-2)19-16(18-12)27-17(25-9-14(20)24-3)11-7-5-4-6-10(11)15(21)26-17/h4-8H,9H2,1-3H3
InChIKeyQXCCARNJNJIOJP-UHFFFAOYSA-N
XLogP1.04
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate (CID 23171834) is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate is COC(=O)COC1(Oc2nc(OC)cc(OC)n2)OC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate?
The InChIKey is QXCCARNJNJIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-22-12-8-13(23-2)19-16(18-12)27-17(25-9-14(20)24-3)11-7-5-4-6-10(11)15(21)26-17/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate?
methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate has a molecular weight of 376.32 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)oxy-3-oxo-2-benzofuran-1-yl]oxy]acetate is sourced from PubChem (CID 23171834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).