4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile

C26H16N2O3 — CID 15667751

IUPAC4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)cc1C#N
InChIInChI=1S/C26H16N2O3/c27-17-19-11-12-23(13-20(19)18-28)31-26-15-24(29-21-7-3-1-4-8-21)14-25(16-26)30-22-9-5-2-6-10-22/h1-16H
InChIKeyVSQKTUAWIBNIJF-UHFFFAOYSA-N
MW404.43 g/mol
LogP6.81
Rot. Bonds6

About 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile

4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 15667751) has the molecular formula C26H16N2O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
PubChem CID15667751
Molecular FormulaC26H16N2O3
Molecular Weight404.43 g/mol
Exact Mass404.12
IUPAC Name4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)cc1C#N
InChIInChI=1S/C26H16N2O3/c27-17-19-11-12-23(13-20(19)18-28)31-26-15-24(29-21-7-3-1-4-8-21)14-25(16-26)30-22-9-5-2-6-10-22/h1-16H
InChIKeyVSQKTUAWIBNIJF-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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Related Compounds

4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
2-methyl-5-phenoxybenzonitrile
CID 156815306
4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 21297486
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile (CID 15667751) is 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cc(Oc3ccccc3)cc(Oc3ccccc3)c2)cc1C#N.
What is the InChIKey of 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is VSQKTUAWIBNIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O3/c27-17-19-11-12-23(13-20(19)18-28)31-26-15-24(29-21-7-3-1-4-8-21)14-25(16-26)30-22-9-5-2-6-10-22/h1-16H.
What are the key properties of 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile?
4-(3,5-diphenoxyphenoxy)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 4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15667751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).