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

C29H14N4O3 — CID 2170646

IUPAC4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C29H14N4O3/c30-15-21-5-11-27(13-23(21)17-32)35-25-7-1-19(2-8-25)29(34)20-3-9-26(10-4-20)36-28-12-6-22(16-31)24(14-28)18-33/h1-14H
InChIKeyBVNNROQJDXAFOS-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.99
Rot. Bonds6

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

4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 2170646) has the molecular formula C29H14N4O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID2170646
Molecular FormulaC29H14N4O3
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C29H14N4O3/c30-15-21-5-11-27(13-23(21)17-32)35-25-7-1-19(2-8-25)29(34)20-3-9-26(10-4-20)36-28-12-6-22(16-31)24(14-28)18-33/h1-14H
InChIKeyBVNNROQJDXAFOS-UHFFFAOYSA-N
XLogP5.99
TPSA130.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
CID 10886540
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
(3-benzoylphenyl)methyl 4-(3,4-dicyanophenoxy)benzoate
CID 2221409
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
CID 3876519
4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
CID 157139483
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-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile (CID 2170646) is 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N.
What is the InChIKey of 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is BVNNROQJDXAFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14N4O3/c30-15-21-5-11-27(13-23(21)17-32)35-25-7-1-19(2-8-25)29(34)20-3-9-26(10-4-20)36-28-12-6-22(16-31)24(14-28)18-33/h1-14H.
What are the key properties of 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 466.46 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 2170646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).