3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile

C26H16N2O3 — CID 19895074

IUPAC3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)c1C#N
InChIInChI=1S/C26H16N2O3/c27-17-19-5-4-8-26(25(19)18-28)31-24-15-13-23(14-16-24)30-22-11-9-21(10-12-22)29-20-6-2-1-3-7-20/h1-16H
InChIKeyLBIQTJOLFOROTF-UHFFFAOYSA-N
MW404.43 g/mol
LogP6.81
Rot. Bonds6

About 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile

3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 19895074) has the molecular formula C26H16N2O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID19895074
Molecular FormulaC26H16N2O3
Molecular Weight404.43 g/mol
Exact Mass404.12
IUPAC Name3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)c1C#N
InChIInChI=1S/C26H16N2O3/c27-17-19-5-4-8-26(25(19)18-28)31-24-15-13-23(14-16-24)30-22-11-9-21(10-12-22)29-20-6-2-1-3-7-20/h1-16H
InChIKeyLBIQTJOLFOROTF-UHFFFAOYSA-N
XLogP6.81
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile (CID 19895074) is 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)c1C#N.
What is the InChIKey of 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is LBIQTJOLFOROTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O3/c27-17-19-5-4-8-26(25(19)18-28)31-24-15-13-23(14-16-24)30-22-11-9-21(10-12-22)29-20-6-2-1-3-7-20/h1-16H.
What are the key properties of 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile?
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 404.43 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19895074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).