ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate

C19H18N2O6 — CID 71753465

IUPACethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate
SMILESCCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cccc2nccnc12
InChIInChI=1S/C19H18N2O6/c1-2-26-16(24)9-13(19-18(25)15(23)8-11(10-22)27-19)12-4-3-5-14-17(12)21-7-6-20-14/h3-8,13,22,25H,2,9-10H2,1H3
InChIKeyQZKFMFHXOVGUIX-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.87
Rot. Bonds6

About ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate (PubChem CID 71753465) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate
PubChem CID71753465
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate
SMILESCCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cccc2nccnc12
InChIInChI=1S/C19H18N2O6/c1-2-26-16(24)9-13(19-18(25)15(23)8-11(10-22)27-19)12-4-3-5-14-17(12)21-7-6-20-14/h3-8,13,22,25H,2,9-10H2,1H3
InChIKeyQZKFMFHXOVGUIX-UHFFFAOYSA-N
XLogP1.87
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate (CID 71753465) is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate is CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cccc2nccnc12.
What is the InChIKey of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate?
The InChIKey is QZKFMFHXOVGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-2-26-16(24)9-13(19-18(25)15(23)8-11(10-22)27-19)12-4-3-5-14-17(12)21-7-6-20-14/h3-8,13,22,25H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate?
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate has a molecular weight of 370.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-5-ylpropanoate is sourced from PubChem (CID 71753465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).