2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol

C19H15NO2 — CID 134156384

IUPAC2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol
SMILESCc1cc(C#Cc2ccc3cc(O)ccc3n2)cc(C)c1O
InChIInChI=1S/C19H15NO2/c1-12-9-14(10-13(2)19(12)22)3-5-16-6-4-15-11-17(21)7-8-18(15)20-16/h4,6-11,21-22H,1-2H3
InChIKeyJCPBLHRHORTTKB-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.66
Rot. Bonds

About 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol

2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol (PubChem CID 134156384) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol
PubChem CID134156384
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol
SMILESCc1cc(C#Cc2ccc3cc(O)ccc3n2)cc(C)c1O
InChIInChI=1S/C19H15NO2/c1-12-9-14(10-13(2)19(12)22)3-5-16-6-4-15-11-17(21)7-8-18(15)20-16/h4,6-11,21-22H,1-2H3
InChIKeyJCPBLHRHORTTKB-UHFFFAOYSA-N
XLogP3.66
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
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-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol?
The IUPAC name of 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol (CID 134156384) is 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol.
What is the SMILES notation for 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol?
The canonical SMILES for 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol is Cc1cc(C#Cc2ccc3cc(O)ccc3n2)cc(C)c1O.
What is the InChIKey of 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol?
The InChIKey is JCPBLHRHORTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-12-9-14(10-13(2)19(12)22)3-5-16-6-4-15-11-17(21)7-8-18(15)20-16/h4,6-11,21-22H,1-2H3.
What are the key properties of 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol?
2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol has a molecular weight of 289.33 g/mol, XLogP of 3.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]quinolin-6-ol is sourced from PubChem (CID 134156384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).