methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate

C18H16N2O5 — CID 71707384

IUPACmethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate
SMILESCOC(=O)CC(c1ccc2nccnc2c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H16N2O5/c1-10-7-15(21)17(23)18(25-10)12(9-16(22)24-2)11-3-4-13-14(8-11)20-6-5-19-13/h3-8,12,23H,9H2,1-2H3
InChIKeyWLIHQIDJZVHGBS-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate (PubChem CID 71707384) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate
PubChem CID71707384
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate
SMILESCOC(=O)CC(c1ccc2nccnc2c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H16N2O5/c1-10-7-15(21)17(23)18(25-10)12(9-16(22)24-2)11-3-4-13-14(8-11)20-6-5-19-13/h3-8,12,23H,9H2,1-2H3
InChIKeyWLIHQIDJZVHGBS-UHFFFAOYSA-N
XLogP2.29
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate?
The IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate (CID 71707384) is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate?
The canonical SMILES for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate is COC(=O)CC(c1ccc2nccnc2c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate?
The InChIKey is WLIHQIDJZVHGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-7-15(21)17(23)18(25-10)12(9-16(22)24-2)11-3-4-13-14(8-11)20-6-5-19-13/h3-8,12,23H,9H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate?
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate has a molecular weight of 340.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinoxalin-6-ylpropanoate is sourced from PubChem (CID 71707384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).