2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

C16H19NO4 — CID 62214068

IUPAC2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCCO2)cc1OC
InChIInChI=1S/C16H19NO4/c1-19-13-7-6-11(9-15(13)20-2)12(10-17)16(18)14-5-3-4-8-21-14/h6-7,9,12,14H,3-5,8H2,1-2H3
InChIKeyISCASHSRZCKNMJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.45
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (PubChem CID 62214068) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
PubChem CID62214068
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCCO2)cc1OC
InChIInChI=1S/C16H19NO4/c1-19-13-7-6-11(9-15(13)20-2)12(10-17)16(18)14-5-3-4-8-21-14/h6-7,9,12,14H,3-5,8H2,1-2H3
InChIKeyISCASHSRZCKNMJ-UHFFFAOYSA-N
XLogP2.45
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179032
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile
CID 43334751
(3,4-dimethoxyphenyl)-(oxan-2-yl)methanol
CID 62215348
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 110314869
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-(oxane-2-carbonyl)butanenitrile
CID 62214799
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61006052

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (CID 62214068) is 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)C2CCCCO2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The InChIKey is ISCASHSRZCKNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-19-13-7-6-11(9-15(13)20-2)12(10-17)16(18)14-5-3-4-8-21-14/h6-7,9,12,14H,3-5,8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile has a molecular weight of 289.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 62214068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).