3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile

C20H20N2O3 — CID 3061363

IUPAC3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile
SMILESCOCC1CN(c2ccc(CCc3cccc(C#N)c3)cc2)C(=O)O1
InChIInChI=1S/C20H20N2O3/c1-24-14-19-13-22(20(23)25-19)18-9-7-15(8-10-18)5-6-16-3-2-4-17(11-16)12-21/h2-4,7-11,19H,5-6,13-14H2,1H3
InChIKeyYCCDCAYHENABQN-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile

3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile (PubChem CID 3061363) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile
PubChem CID3061363
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile
SMILESCOCC1CN(c2ccc(CCc3cccc(C#N)c3)cc2)C(=O)O1
InChIInChI=1S/C20H20N2O3/c1-24-14-19-13-22(20(23)25-19)18-9-7-15(8-10-18)5-6-16-3-2-4-17(11-16)12-21/h2-4,7-11,19H,5-6,13-14H2,1H3
InChIKeyYCCDCAYHENABQN-UHFFFAOYSA-N
XLogP3.32
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile (CID 3061363) is 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile is COCC1CN(c2ccc(CCc3cccc(C#N)c3)cc2)C(=O)O1.
What is the InChIKey of 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile?
The InChIKey is YCCDCAYHENABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-14-19-13-22(20(23)25-19)18-9-7-15(8-10-18)5-6-16-3-2-4-17(11-16)12-21/h2-4,7-11,19H,5-6,13-14H2,1H3.
What are the key properties of 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile?
3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 3061363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).