2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline

C23H23N3O — CID 52946804

IUPAC2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESCc1ccc(C#Cc2nc3ccccc3nc2OCCN2CCCC2)cc1
InChIInChI=1S/C23H23N3O/c1-18-8-10-19(11-9-18)12-13-22-23(27-17-16-26-14-4-5-15-26)25-21-7-3-2-6-20(21)24-22/h2-3,6-11H,4-5,14-17H2,1H3
InChIKeyYJUIMDHKWHFOFT-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline

2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline (PubChem CID 52946804) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
PubChem CID52946804
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESCc1ccc(C#Cc2nc3ccccc3nc2OCCN2CCCC2)cc1
InChIInChI=1S/C23H23N3O/c1-18-8-10-19(11-9-18)12-13-22-23(27-17-16-26-14-4-5-15-26)25-21-7-3-2-6-20(21)24-22/h2-3,6-11H,4-5,14-17H2,1H3
InChIKeyYJUIMDHKWHFOFT-UHFFFAOYSA-N
XLogP3.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.81
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 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline (CID 52946804) is 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline is Cc1ccc(C#Cc2nc3ccccc3nc2OCCN2CCCC2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The InChIKey is YJUIMDHKWHFOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-18-8-10-19(11-9-18)12-13-22-23(27-17-16-26-14-4-5-15-26)25-21-7-3-2-6-20(21)24-22/h2-3,6-11H,4-5,14-17H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline has a molecular weight of 357.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline is sourced from PubChem (CID 52946804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).