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

C19H19NO3 — CID 20985770

IUPAC4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
SMILESC=CCc1ccccc1OCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-19-13-15(14-20)9-10-18(19)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyQOTGDNSAKFMIEP-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.75
Rot. Bonds8

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

4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile (PubChem CID 20985770) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
PubChem CID20985770
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
SMILESC=CCc1ccccc1OCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-19-13-15(14-20)9-10-18(19)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyQOTGDNSAKFMIEP-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

3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20991956
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
3-butoxy-4-methoxybenzonitrile
CID 147818177
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 112828122
4-methoxy-3-(pyridin-2-ylmethoxy)benzonitrile
CID 117053030
3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22683500
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzaldehyde
CID 2229149

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile (CID 20985770) is 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile is C=CCc1ccccc1OCCOc1cc(C#N)ccc1OC.
What is the InChIKey of 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
The InChIKey is QOTGDNSAKFMIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-6-16-7-4-5-8-17(16)22-11-12-23-19-13-15(14-20)9-10-18(19)21-2/h3-5,7-10,13H,1,6,11-12H2,2H3.
What are the key properties of 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile?
4-methoxy-3-[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 4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20985770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).