2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile

C22H22N2O4 — CID 176645116

IUPAC2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1ccc(C#Cc2[nH]c(OCC3CCCCO3)cc(=O)c2C#N)cc1
InChIInChI=1S/C22H22N2O4/c1-2-26-17-9-6-16(7-10-17)8-11-20-19(14-23)21(25)13-22(24-20)28-15-18-5-3-4-12-27-18/h6-7,9-10,13,18H,2-5,12,15H2,1H3,(H,24,25)
InChIKeyZEDAIBJEYGIRGS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.99
Rot. Bonds5

About 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile

2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile (PubChem CID 176645116) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile
PubChem CID176645116
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile
SMILESCCOc1ccc(C#Cc2[nH]c(OCC3CCCCO3)cc(=O)c2C#N)cc1
InChIInChI=1S/C22H22N2O4/c1-2-26-17-9-6-16(7-10-17)8-11-20-19(14-23)21(25)13-22(24-20)28-15-18-5-3-4-12-27-18/h6-7,9-10,13,18H,2-5,12,15H2,1H3,(H,24,25)
InChIKeyZEDAIBJEYGIRGS-UHFFFAOYSA-N
XLogP2.99
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hexoxy-2-(oxan-2-ylmethoxy)-1H-quinolin-4-one
CID 166529801
2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
CID 176645115
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
2-(oxan-2-ylmethoxy)-7-(4-propylphenyl)-1H-quinolin-4-one
CID 166530031
3-(methylamino)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530038
3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530053
3-(2-methylphenyl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530024
2-(1,4-dioxan-2-ylmethoxy)-7-(4-ethoxyphenyl)-1H-quinolin-4-one
CID 166529900
methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
CID 166530000
3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166529871
4-ethoxy-N-[[(2R)-oxan-2-yl]methylsulfonyl]benzamide
CID 95619167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile (CID 176645116) is 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile is CCOc1ccc(C#Cc2[nH]c(OCC3CCCCO3)cc(=O)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ZEDAIBJEYGIRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-26-17-9-6-16(7-10-17)8-11-20-19(14-23)21(25)13-22(24-20)28-15-18-5-3-4-12-27-18/h6-7,9-10,13,18H,2-5,12,15H2,1H3,(H,24,25).
What are the key properties of 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile?
2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 378.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 176645116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).