3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile

C18H19NO2 — CID 20990181

IUPAC3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cc(C)c(C)c(OCCOc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO2/c1-13-9-14(2)15(3)18(10-13)21-8-7-20-17-6-4-5-16(11-17)12-19/h4-6,9-11H,7-8H2,1-3H3
InChIKeyQTIBGZORIJECIY-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.94
Rot. Bonds5

About 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile

3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile (PubChem CID 20990181) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
PubChem CID20990181
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cc(C)c(C)c(OCCOc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO2/c1-13-9-14(2)15(3)18(10-13)21-8-7-20-17-6-4-5-16(11-17)12-19/h4-6,9-11H,7-8H2,1-3H3
InChIKeyQTIBGZORIJECIY-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 ≤ 500281.35
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

3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
N-[[3-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methyl]ethanamine
CID 92927972
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22681976
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
3-pent-3-ynoxybenzonitrile
CID 104743889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile (CID 20990181) is 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile is Cc1cc(C)c(C)c(OCCOc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is QTIBGZORIJECIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-9-14(2)15(3)18(10-13)21-8-7-20-17-6-4-5-16(11-17)12-19/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 281.35 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 3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20990181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).