2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline

C20H18N2O — CID 58801171

IUPAC2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline
SMILESCC(C)(C)Oc1nc2ccccc2nc1C#Cc1ccccc1
InChIInChI=1S/C20H18N2O/c1-20(2,3)23-19-18(14-13-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)22-19/h4-12H,1-3H3
InChIKeyJTNIJHIJISBNQL-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.21
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline

2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline (PubChem CID 58801171) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline
PubChem CID58801171
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline
SMILESCC(C)(C)Oc1nc2ccccc2nc1C#Cc1ccccc1
InChIInChI=1S/C20H18N2O/c1-20(2,3)23-19-18(14-13-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)22-19/h4-12H,1-3H3
InChIKeyJTNIJHIJISBNQL-UHFFFAOYSA-N
XLogP4.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline (CID 58801171) is 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline is CC(C)(C)Oc1nc2ccccc2nc1C#Cc1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline?
The InChIKey is JTNIJHIJISBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-20(2,3)23-19-18(14-13-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)22-19/h4-12H,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline?
2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline has a molecular weight of 302.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline is sourced from PubChem (CID 58801171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).