4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile

C18H19NO2 — CID 20990076

IUPAC4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(C)c(OCCOc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19NO2/c1-13-4-5-14(2)18(15(13)3)21-11-10-20-17-8-6-16(12-19)7-9-17/h4-9H,10-11H2,1-3H3
InChIKeyHWDKPPVQRKPPNS-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.94
Rot. Bonds5

About 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile

4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile (PubChem CID 20990076) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
PubChem CID20990076
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(C)c(OCCOc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H19NO2/c1-13-4-5-14(2)18(15(13)3)21-11-10-20-17-8-6-16(12-19)7-9-17/h4-9H,10-11H2,1-3H3
InChIKeyHWDKPPVQRKPPNS-UHFFFAOYSA-N
XLogP3.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20990071
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39439031
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
4-(2-chloroethoxy)benzonitrile
CID 12503864

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile (CID 20990076) is 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile is Cc1ccc(C)c(OCCOc2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is HWDKPPVQRKPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-4-5-14(2)18(15(13)3)21-11-10-20-17-8-6-16(12-19)7-9-17/h4-9H,10-11H2,1-3H3.
What are the key properties of 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).