3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile

C20H27NO2 — CID 173226507

IUPAC3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile
SMILESCCCCC(CC)COC(C=Cc1cccc(OC)c1)=CC#N
InChIInChI=1S/C20H27NO2/c1-4-6-8-17(5-2)16-23-19(13-14-21)12-11-18-9-7-10-20(15-18)22-3/h7,9-13,15,17H,4-6,8,16H2,1-3H3
InChIKeyLRLUMGUIRNHBAV-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.35
Rot. Bonds10

About 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile

3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile (PubChem CID 173226507) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile
PubChem CID173226507
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile
SMILESCCCCC(CC)COC(C=Cc1cccc(OC)c1)=CC#N
InChIInChI=1S/C20H27NO2/c1-4-6-8-17(5-2)16-23-19(13-14-21)12-11-18-9-7-10-20(15-18)22-3/h7,9-13,15,17H,4-6,8,16H2,1-3H3
InChIKeyLRLUMGUIRNHBAV-UHFFFAOYSA-N
XLogP5.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 82354320
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618
(E)-N-(4-hydroxy-1-methoxybutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103850896
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-cyano-N-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]acetamide
CID 108924406
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 26664640
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile?
The IUPAC name of 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile (CID 173226507) is 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile.
What is the SMILES notation for 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile?
The canonical SMILES for 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile is CCCCC(CC)COC(C=Cc1cccc(OC)c1)=CC#N.
What is the InChIKey of 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile?
The InChIKey is LRLUMGUIRNHBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-6-8-17(5-2)16-23-19(13-14-21)12-11-18-9-7-10-20(15-18)22-3/h7,9-13,15,17H,4-6,8,16H2,1-3H3.
What are the key properties of 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile?
3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile has a molecular weight of 313.44 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-5-(3-methoxyphenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 173226507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).