4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile

C46H24N8O4 — CID 21297491

IUPAC4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(C(O)c3cccc(Oc4ccc(C#N)c(C#N)c4)c3)c2)cc1C#N.N#Cc1cccc(C(O)c2cccc(C#N)c2C#N)c1C#N
InChIInChI=1S/C29H16N4O3.C17H8N4O/c30-15-21-7-9-27(13-23(21)17-32)35-25-5-1-3-19(11-25)29(34)20-4-2-6-26(12-20)36-28-10-8-22(16-31)24(14-28)18-33;18-7-11-3-1-5-13(15(11)9-20)17(22)14-6-2-4-12(8-19)16(14)10-21/h1-14,29,34H;1-6,17,22H
InChIKeyNEMQYTWRKODVRB-UHFFFAOYSA-N
MW752.75 g/mol
LogP8.09
Rot. Bonds8

About 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile

4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile (PubChem CID 21297491) has the molecular formula C46H24N8O4 and a molecular weight of 752.75 g/mol. Its IUPAC name is 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile
PubChem CID21297491
Molecular FormulaC46H24N8O4
Molecular Weight752.75 g/mol
Exact Mass752.19
IUPAC Name4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(C(O)c3cccc(Oc4ccc(C#N)c(C#N)c4)c3)c2)cc1C#N.N#Cc1cccc(C(O)c2cccc(C#N)c2C#N)c1C#N
InChIInChI=1S/C29H16N4O3.C17H8N4O/c30-15-21-7-9-27(13-23(21)17-32)35-25-5-1-3-19(11-25)29(34)20-4-2-6-26(12-20)36-28-10-8-22(16-31)24(14-28)18-33;18-7-11-3-1-5-13(15(11)9-20)17(22)14-6-2-4-12(8-19)16(14)10-21/h1-14,29,34H;1-6,17,22H
InChIKeyNEMQYTWRKODVRB-UHFFFAOYSA-N
XLogP8.09
TPSA249.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.75
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile (CID 21297491) is 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cccc(C(O)c3cccc(Oc4ccc(C#N)c(C#N)c4)c3)c2)cc1C#N.N#Cc1cccc(C(O)c2cccc(C#N)c2C#N)c1C#N.
What is the InChIKey of 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile?
The InChIKey is NEMQYTWRKODVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O3.C17H8N4O/c30-15-21-7-9-27(13-23(21)17-32)35-25-5-1-3-19(11-25)29(34)20-4-2-6-26(12-20)36-28-10-8-22(16-31)24(14-28)18-33;18-7-11-3-1-5-13(15(11)9-20)17(22)14-6-2-4-12(8-19)16(14)10-21/h1-14,29,34H;1-6,17,22H.
What are the key properties of 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile?
4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile has a molecular weight of 752.75 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 21297491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).