3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile

C16H15NO3 — CID 22686799

IUPAC3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1ccc(OCCOc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO3/c1-18-14-5-7-15(8-6-14)19-9-10-20-16-4-2-3-13(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyCPIIEBTXKADQFH-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.02
Rot. Bonds6

About 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile

3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile (PubChem CID 22686799) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
PubChem CID22686799
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1ccc(OCCOc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO3/c1-18-14-5-7-15(8-6-14)19-9-10-20-16-4-2-3-13(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyCPIIEBTXKADQFH-UHFFFAOYSA-N
XLogP3.02
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
3-pent-3-ynoxybenzonitrile
CID 104743889
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile (CID 22686799) is 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile is COc1ccc(OCCOc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The InChIKey is CPIIEBTXKADQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-18-14-5-7-15(8-6-14)19-9-10-20-16-4-2-3-13(11-16)12-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22686799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).