4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile

C22H32N2O2 — CID 71348766

IUPAC4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCOCc1cc(C#N)c(C#N)cc1COCCCCCC
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-11-25-17-21-13-19(15-23)20(16-24)14-22(21)18-26-12-10-8-6-4-2/h13-14H,3-12,17-18H2,1-2H3
InChIKeyJHNDANRUJDRKIJ-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.62
Rot. Bonds14

About 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile

4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile (PubChem CID 71348766) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
PubChem CID71348766
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCOCc1cc(C#N)c(C#N)cc1COCCCCCC
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-11-25-17-21-13-19(15-23)20(16-24)14-22(21)18-26-12-10-8-6-4-2/h13-14H,3-12,17-18H2,1-2H3
InChIKeyJHNDANRUJDRKIJ-UHFFFAOYSA-N
XLogP5.62
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,5-bis(hexoxymethyl)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

Related Compounds

5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
4-(pentoxymethyl)benzonitrile
CID 43275136
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
CID 62018951
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile (CID 71348766) is 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile is CCCCCCOCc1cc(C#N)c(C#N)cc1COCCCCCC.
What is the InChIKey of 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile?
The InChIKey is JHNDANRUJDRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-7-9-11-25-17-21-13-19(15-23)20(16-24)14-22(21)18-26-12-10-8-6-4-2/h13-14H,3-12,17-18H2,1-2H3.
What are the key properties of 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile?
4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile has a molecular weight of 356.51 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71348766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).