3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile

C17H17NO3 — CID 22681564

IUPAC3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCCOc1ccccc1C
InChIInChI=1S/C17H17NO3/c1-13-6-3-4-8-15(13)20-10-11-21-17-14(12-18)7-5-9-16(17)19-2/h3-9H,10-11H2,1-2H3
InChIKeyLKOPQVOFEDVTGM-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.33
Rot. Bonds6

About 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile

3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile (PubChem CID 22681564) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
PubChem CID22681564
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCCOc1ccccc1C
InChIInChI=1S/C17H17NO3/c1-13-6-3-4-8-15(13)20-10-11-21-17-14(12-18)7-5-9-16(17)19-2/h3-9H,10-11H2,1-2H3
InChIKeyLKOPQVOFEDVTGM-UHFFFAOYSA-N
XLogP3.33
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.33
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

2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
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3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
3-methyl-2-(2-propoxyphenoxy)benzonitrile
CID 107107419
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
CID 51060089
3-methoxy-2-(1,2-oxazol-3-ylmethoxy)benzonitrile
CID 117052908

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile (CID 22681564) is 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile is COc1cccc(C#N)c1OCCOc1ccccc1C.
What is the InChIKey of 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is LKOPQVOFEDVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-13-6-3-4-8-15(13)20-10-11-21-17-14(12-18)7-5-9-16(17)19-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile?
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22681564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).