4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile

C25H27NO2 — CID 10270710

IUPAC4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C25H27NO2/c1-18(2)5-4-6-19(3)7-14-23-24(27)15-22(16-25(23)28)13-10-20-8-11-21(17-26)12-9-20/h5,7-13,15-16,27-28H,4,6,14H2,1-3H3/b13-10+,19-7+
InChIKeyNMNWDKDLWCEKGG-XFMQDLBBSA-N
MW373.50 g/mol
LogP6.38
Rot. Bonds7

About 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile

4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile (PubChem CID 10270710) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
PubChem CID10270710
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C25H27NO2/c1-18(2)5-4-6-19(3)7-14-23-24(27)15-22(16-25(23)28)13-10-20-8-11-21(17-26)12-9-20/h5,7-13,15-16,27-28H,4,6,14H2,1-3H3/b13-10+,19-7+
InChIKeyNMNWDKDLWCEKGG-XFMQDLBBSA-N
XLogP6.38
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile (CID 10270710) is 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile is CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O.
What is the InChIKey of 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile?
The InChIKey is NMNWDKDLWCEKGG-XFMQDLBBSA-N. The full InChI is InChI=1S/C25H27NO2/c1-18(2)5-4-6-19(3)7-14-23-24(27)15-22(16-25(23)28)13-10-20-8-11-21(17-26)12-9-20/h5,7-13,15-16,27-28H,4,6,14H2,1-3H3/b13-10+,19-7+.
What are the key properties of 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile?
4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile has a molecular weight of 373.50 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile is sourced from PubChem (CID 10270710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).