4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol

C18H18N2O — CID 146020898

IUPAC4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol
SMILESCCCCC#Cc1nc2ccccc2nc1C#CC(C)O
InChIInChI=1S/C18H18N2O/c1-3-4-5-6-9-17-18(13-12-14(2)21)20-16-11-8-7-10-15(16)19-17/h7-8,10-11,14,21H,3-5H2,1-2H3
InChIKeyMXFKPEVPLNLKJJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.90
Rot. Bonds2

About 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol

4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol (PubChem CID 146020898) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol
PubChem CID146020898
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol
SMILESCCCCC#Cc1nc2ccccc2nc1C#CC(C)O
InChIInChI=1S/C18H18N2O/c1-3-4-5-6-9-17-18(13-12-14(2)21)20-16-11-8-7-10-15(16)19-17/h7-8,10-11,14,21H,3-5H2,1-2H3
InChIKeyMXFKPEVPLNLKJJ-UHFFFAOYSA-N
XLogP2.90
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol (CID 146020898) is 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol is CCCCC#Cc1nc2ccccc2nc1C#CC(C)O.
What is the InChIKey of 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol?
The InChIKey is MXFKPEVPLNLKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-4-5-6-9-17-18(13-12-14(2)21)20-16-11-8-7-10-15(16)19-17/h7-8,10-11,14,21H,3-5H2,1-2H3.
What are the key properties of 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol?
4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol has a molecular weight of 278.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hex-1-ynylquinoxalin-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 146020898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).