4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile

C22H16N2O2 — CID 19038454

IUPAC4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C22H16N2O2/c1-2-18-7-12-21(25-19-8-3-16(14-23)4-9-19)13-22(18)26-20-10-5-17(15-24)6-11-20/h3-13H,2H2,1H3
InChIKeyHTBNCZDHZMXNBF-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.58
Rot. Bonds5

About 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile

4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile (PubChem CID 19038454) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
PubChem CID19038454
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C22H16N2O2/c1-2-18-7-12-21(25-19-8-3-16(14-23)4-9-19)13-22(18)26-20-10-5-17(15-24)6-11-20/h3-13H,2H2,1H3
InChIKeyHTBNCZDHZMXNBF-UHFFFAOYSA-N
XLogP5.58
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile (CID 19038454) is 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile is CCc1ccc(Oc2ccc(C#N)cc2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile?
The InChIKey is HTBNCZDHZMXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-2-18-7-12-21(25-19-8-3-16(14-23)4-9-19)13-22(18)26-20-10-5-17(15-24)6-11-20/h3-13H,2H2,1H3.
What are the key properties of 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile?
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile has a molecular weight of 340.38 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile is sourced from PubChem (CID 19038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).