1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol

C19H16N2O — CID 20663108

IUPAC1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc(-c2ccc3nc(C)cnc3c2)cc1
InChIInChI=1S/C19H16N2O/c1-3-17(22)10-14-4-6-15(7-5-14)16-8-9-18-19(11-16)20-12-13(2)21-18/h1,4-9,11-12,17,22H,10H2,2H3
InChIKeyCXZVAZYBMFYNFB-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol

1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol (PubChem CID 20663108) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol
PubChem CID20663108
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol
SMILESC#CC(O)Cc1ccc(-c2ccc3nc(C)cnc3c2)cc1
InChIInChI=1S/C19H16N2O/c1-3-17(22)10-14-4-6-15(7-5-14)16-8-9-18-19(11-16)20-12-13(2)21-18/h1,4-9,11-12,17,22H,10H2,2H3
InChIKeyCXZVAZYBMFYNFB-UHFFFAOYSA-N
XLogP3.14
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol?
The IUPAC name of 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol (CID 20663108) is 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol is C#CC(O)Cc1ccc(-c2ccc3nc(C)cnc3c2)cc1.
What is the InChIKey of 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol?
The InChIKey is CXZVAZYBMFYNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-3-17(22)10-14-4-6-15(7-5-14)16-8-9-18-19(11-16)20-12-13(2)21-18/h1,4-9,11-12,17,22H,10H2,2H3.
What are the key properties of 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol?
1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol has a molecular weight of 288.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylquinoxalin-6-yl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 20663108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).