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

C17H17NO4 — CID 4808212

IUPAC3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1ccc(OCCOc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C17H17NO4/c1-19-14-4-6-15(7-5-14)21-9-10-22-16-8-3-13(12-18)11-17(16)20-2/h3-8,11H,9-10H2,1-2H3
InChIKeyYXIWNPQHHNRLNL-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.03
Rot. Bonds7

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

3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile (PubChem CID 4808212) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
PubChem CID4808212
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1ccc(OCCOc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C17H17NO4/c1-19-14-4-6-15(7-5-14)21-9-10-22-16-8-3-13(12-18)11-17(16)20-2/h3-8,11H,9-10H2,1-2H3
InChIKeyYXIWNPQHHNRLNL-UHFFFAOYSA-N
XLogP3.03
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 105343210
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-butoxy-4-methoxybenzonitrile
CID 147818177
[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 22683713
4-[(1-aminocyclopropyl)methoxy]-3-methoxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile (CID 4808212) is 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile is COc1ccc(OCCOc2ccc(C#N)cc2OC)cc1.
What is the InChIKey of 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
The InChIKey is YXIWNPQHHNRLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-19-14-4-6-15(7-5-14)21-9-10-22-16-8-3-13(12-18)11-17(16)20-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile?
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile has a molecular weight of 299.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 4808212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).