2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile

C15H17NO3 — CID 55130827

IUPAC2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCOCC2)cc1
InChIInChI=1S/C15H17NO3/c1-18-13-4-2-11(3-5-13)14(10-16)15(17)12-6-8-19-9-7-12/h2-5,12,14H,6-9H2,1H3
InChIKeyVQLDDLYKOFZJLB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.30
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile

2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile (PubChem CID 55130827) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
PubChem CID55130827
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCOCC2)cc1
InChIInChI=1S/C15H17NO3/c1-18-13-4-2-11(3-5-13)14(10-16)15(17)12-6-8-19-9-7-12/h2-5,12,14H,6-9H2,1H3
InChIKeyVQLDDLYKOFZJLB-UHFFFAOYSA-N
XLogP2.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
3-cyclopropyl-2-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
CID 43156910
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
(3R)-N-[bis(4-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 95275632
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile (CID 55130827) is 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)C2CCOCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
The InChIKey is VQLDDLYKOFZJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-13-4-2-11(3-5-13)14(10-16)15(17)12-6-8-19-9-7-12/h2-5,12,14H,6-9H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile?
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile has a molecular weight of 259.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 55130827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).