2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile

C17H18N2O2 — CID 135036068

IUPAC2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(=C)C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C17H18N2O2/c1-5-10-17(11-18,12-19)13(2)14(3)21-16-8-6-15(20-4)7-9-16/h5-9,14H,1-2,10H2,3-4H3
InChIKeyAUWBCRHBLRZDHW-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.63
Rot. Bonds7

About 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile

2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile (PubChem CID 135036068) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile
PubChem CID135036068
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(=C)C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C17H18N2O2/c1-5-10-17(11-18,12-19)13(2)14(3)21-16-8-6-15(20-4)7-9-16/h5-9,14H,1-2,10H2,3-4H3
InChIKeyAUWBCRHBLRZDHW-UHFFFAOYSA-N
XLogP3.63
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile (CID 135036068) is 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C(=C)C(C)Oc1ccc(OC)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile?
The InChIKey is AUWBCRHBLRZDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-5-10-17(11-18,12-19)13(2)14(3)21-16-8-6-15(20-4)7-9-16/h5-9,14H,1-2,10H2,3-4H3.
What are the key properties of 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile?
2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile has a molecular weight of 282.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenoxy)but-1-en-2-yl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 135036068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).