methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate

C19H16N2O5 — CID 2499182

IUPACmethyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2cnc3ccccc3n2)oc1C
InChIInChI=1S/C19H16N2O5/c1-12-15(19(23)24-2)9-14(26-12)11-25-18(22)8-7-13-10-20-16-5-3-4-6-17(16)21-13/h3-10H,11H2,1-2H3/b8-7+
InChIKeyHGWUXHXQKNEFIJ-BQYQJAHWSA-N
MW352.35 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate

methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate (PubChem CID 2499182) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate
PubChem CID2499182
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2cnc3ccccc3n2)oc1C
InChIInChI=1S/C19H16N2O5/c1-12-15(19(23)24-2)9-14(26-12)11-25-18(22)8-7-13-10-20-16-5-3-4-6-17(16)21-13/h3-10H,11H2,1-2H3/b8-7+
InChIKeyHGWUXHXQKNEFIJ-BQYQJAHWSA-N
XLogP3.07
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate (CID 2499182) is methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate is COC(=O)c1cc(COC(=O)/C=C/c2cnc3ccccc3n2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate?
The InChIKey is HGWUXHXQKNEFIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-15(19(23)24-2)9-14(26-12)11-25-18(22)8-7-13-10-20-16-5-3-4-6-17(16)21-13/h3-10H,11H2,1-2H3/b8-7+.
What are the key properties of methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate?
methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(E)-3-quinoxalin-2-ylprop-2-enoyl]oxymethyl]furan-3-carboxylate is sourced from PubChem (CID 2499182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).