2-(4-methoxyphenyl)-3-oxobutanenitrile

C22H22N2O4 — CID 159061964

IUPAC2-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1.COc1ccc(C(C#N)C(C)=O)cc1
InChIInChI=1S/2C11H11NO2/c2*1-8(13)11(7-12)9-3-5-10(14-2)6-4-9/h2*3-6,11H,1-2H3
InChIKeyJYOWJNUWXLBLDM-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-methoxyphenyl)-3-oxobutanenitrile

2-(4-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 159061964) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-oxobutanenitrile
PubChem CID159061964
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1.COc1ccc(C(C#N)C(C)=O)cc1
InChIInChI=1S/2C11H11NO2/c2*1-8(13)11(7-12)9-3-5-10(14-2)6-4-9/h2*3-6,11H,1-2H3
InChIKeyJYOWJNUWXLBLDM-UHFFFAOYSA-N
XLogP3.78
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
CID 135039925
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-oxobutanenitrile (CID 159061964) is 2-(4-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(C)=O)cc1.COc1ccc(C(C#N)C(C)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is JYOWJNUWXLBLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11NO2/c2*1-8(13)11(7-12)9-3-5-10(14-2)6-4-9/h2*3-6,11H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-oxobutanenitrile?
2-(4-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 378.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 159061964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).