(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile

C14H17NO2 — CID 82161335

IUPAC(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C/C#N)cc1OCC
InChIInChI=1S/C14H17NO2/c1-3-10-17-13-8-7-12(6-5-9-15)11-14(13)16-4-2/h5-8,11H,3-4,10H2,1-2H3/b6-5+
InChIKeyZCOQGCVCQLZYBL-AATRIKPKSA-N
MW231.29 g/mol
LogP3.41
Rot. Bonds6

About (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile

(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 82161335) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
PubChem CID82161335
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C/C#N)cc1OCC
InChIInChI=1S/C14H17NO2/c1-3-10-17-13-8-7-12(6-5-9-15)11-14(13)16-4-2/h5-8,11H,3-4,10H2,1-2H3/b6-5+
InChIKeyZCOQGCVCQLZYBL-AATRIKPKSA-N
XLogP3.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 3320055
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
CID 55206726
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
3-(2,5-diethoxyphenyl)prop-2-enenitrile
CID 54371745
2-(3,4-diethoxyphenyl)ethenamine
CID 70502860
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile (CID 82161335) is (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C/C#N)cc1OCC.
What is the InChIKey of (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is ZCOQGCVCQLZYBL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-10-17-13-8-7-12(6-5-9-15)11-14(13)16-4-2/h5-8,11H,3-4,10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 231.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 82161335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).