3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile

C19H19NO3 — CID 20991956

IUPAC3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
SMILESC=CCc1ccccc1OCCOc1ccc(C#N)cc1OC
InChIInChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-18-10-9-15(14-20)13-19(18)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyREHHTGIGENDUPQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.75
Rot. Bonds8

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

3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile (PubChem CID 20991956) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
PubChem CID20991956
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
SMILESC=CCc1ccccc1OCCOc1ccc(C#N)cc1OC
InChIInChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-18-10-9-15(14-20)13-19(18)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyREHHTGIGENDUPQ-UHFFFAOYSA-N
XLogP3.75
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 112828122
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 55235730

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile (CID 20991956) is 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile is C=CCc1ccccc1OCCOc1ccc(C#N)cc1OC.
What is the InChIKey of 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The InChIKey is REHHTGIGENDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-18-10-9-15(14-20)13-19(18)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3.
What are the key properties of 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).