ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate

C19H14N2O2 — CID 134130151

IUPACethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1C#Cc1ccccc1
InChIInChI=1S/C19H14N2O2/c1-2-23-19(22)18-17(13-12-14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)21-18/h3-11H,2H2,1H3
InChIKeyHEPDGKDHKDFTDK-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.21
Rot. Bonds2

About ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate

ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate (PubChem CID 134130151) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate
PubChem CID134130151
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Nameethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1C#Cc1ccccc1
InChIInChI=1S/C19H14N2O2/c1-2-23-19(22)18-17(13-12-14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)21-18/h3-11H,2H2,1H3
InChIKeyHEPDGKDHKDFTDK-UHFFFAOYSA-N
XLogP3.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate (CID 134130151) is ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1C#Cc1ccccc1.
What is the InChIKey of ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate?
The InChIKey is HEPDGKDHKDFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-2-23-19(22)18-17(13-12-14-8-4-3-5-9-14)20-15-10-6-7-11-16(15)21-18/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate?
ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenylethynyl)quinoxaline-2-carboxylate is sourced from PubChem (CID 134130151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).