[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate

C17H15NO2 — CID 54052261

IUPAC[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C17H15NO2/c1-13-5-3-8-17(18-13)10-9-15-6-4-7-16(11-15)12-20-14(2)19/h3-8,11H,12H2,1-2H3
InChIKeyLTSVTRGCOYCEMP-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.85
Rot. Bonds2

About [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate

[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate (PubChem CID 54052261) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate
PubChem CID54052261
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C17H15NO2/c1-13-5-3-8-17(18-13)10-9-15-6-4-7-16(11-15)12-20-14(2)19/h3-8,11H,12H2,1-2H3
InChIKeyLTSVTRGCOYCEMP-UHFFFAOYSA-N
XLogP2.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.85
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 [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate?
The IUPAC name of [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate (CID 54052261) is [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate.
What is the SMILES notation for [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate?
The canonical SMILES for [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate is CC(=O)OCc1cccc(C#Cc2cccc(C)n2)c1.
What is the InChIKey of [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate?
The InChIKey is LTSVTRGCOYCEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13-5-3-8-17(18-13)10-9-15-6-4-7-16(11-15)12-20-14(2)19/h3-8,11H,12H2,1-2H3.
What are the key properties of [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate?
[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate has a molecular weight of 265.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate is sourced from PubChem (CID 54052261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).