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

C23H12N4O2 — CID 1077191

IUPAC4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1c(Oc2ccc(C#N)c(C#N)c2)cccc1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C23H12N4O2/c1-15-22(28-20-7-5-16(11-24)18(9-20)13-26)3-2-4-23(15)29-21-8-6-17(12-25)19(10-21)14-27/h2-10H,1H3
InChIKeyWKOSSVDNTFCTPN-UHFFFAOYSA-N
MW376.38 g/mol
LogP5.07
Rot. Bonds4

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

4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile (PubChem CID 1077191) has the molecular formula C23H12N4O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile
PubChem CID1077191
Molecular FormulaC23H12N4O2
Molecular Weight376.38 g/mol
Exact Mass376.10
IUPAC Name4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1c(Oc2ccc(C#N)c(C#N)c2)cccc1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C23H12N4O2/c1-15-22(28-20-7-5-16(11-24)18(9-20)13-26)3-2-4-23(15)29-21-8-6-17(12-25)19(10-21)14-27/h2-10H,1H3
InChIKeyWKOSSVDNTFCTPN-UHFFFAOYSA-N
XLogP5.07
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 371800
CID 371800
CID 11715659
CID 11715659
CID 44565104
CID 44565104
CID 44565150
CID 44565150
CID 9923922
CID 9923922
CID 9879649
CID 9879649
CID 96941
CID 96941
CID 371798
CID 371798
CID 746636
CID 746636
CID 92974409
CID 92974409
CID 78738037
CID 78738037
CID 4167596
CID 4167596

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile (CID 1077191) is 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile is Cc1c(Oc2ccc(C#N)c(C#N)c2)cccc1Oc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is WKOSSVDNTFCTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N4O2/c1-15-22(28-20-7-5-16(11-24)18(9-20)13-26)3-2-4-23(15)29-21-8-6-17(12-25)19(10-21)14-27/h2-10H,1H3.
What are the key properties of 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile?
4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 376.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1077191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).