3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile

C19H16N2O3 — CID 135338273

IUPAC3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile
SMILESC=CCc1cc(OC)c(Oc2cccc(C#N)c2C#N)c(OC)c1
InChIInChI=1S/C19H16N2O3/c1-4-6-13-9-17(22-2)19(18(10-13)23-3)24-16-8-5-7-14(11-20)15(16)12-21/h4-5,7-10H,1,6H2,2-3H3
InChIKeyGWVQCWVPYOEZEV-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.97
Rot. Bonds6

About 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile

3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 135338273) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID135338273
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile
SMILESC=CCc1cc(OC)c(Oc2cccc(C#N)c2C#N)c(OC)c1
InChIInChI=1S/C19H16N2O3/c1-4-6-13-9-17(22-2)19(18(10-13)23-3)24-16-8-5-7-14(11-20)15(16)12-21/h4-5,7-10H,1,6H2,2-3H3
InChIKeyGWVQCWVPYOEZEV-UHFFFAOYSA-N
XLogP3.97
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile (CID 135338273) is 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile is C=CCc1cc(OC)c(Oc2cccc(C#N)c2C#N)c(OC)c1.
What is the InChIKey of 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is GWVQCWVPYOEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-4-6-13-9-17(22-2)19(18(10-13)23-3)24-16-8-5-7-14(11-20)15(16)12-21/h4-5,7-10H,1,6H2,2-3H3.
What are the key properties of 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile?
3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 320.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxy-4-prop-2-enylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135338273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).