4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile

C29H37N3O4 — CID 101272937

IUPAC4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile
SMILESC=COCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)c(OCCCCCCOC=C)c1
InChIInChI=1S/C29H37N3O4/c1-3-33-19-9-5-7-11-21-35-27-17-18-28(32-31-26-15-13-25(24-30)14-16-26)29(23-27)36-22-12-8-6-10-20-34-4-2/h3-4,13-18,23H,1-2,5-12,19-22H2/b32-31+
InChIKeyFOAWVXJYCSVMRJ-QNEJGDQOSA-N
MW491.63 g/mol
LogP8.17
Rot. Bonds20

About 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile

4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile (PubChem CID 101272937) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile
PubChem CID101272937
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile
SMILESC=COCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)c(OCCCCCCOC=C)c1
InChIInChI=1S/C29H37N3O4/c1-3-33-19-9-5-7-11-21-35-27-17-18-28(32-31-26-15-13-25(24-30)14-16-26)29(23-27)36-22-12-8-6-10-20-34-4-2/h3-4,13-18,23H,1-2,5-12,19-22H2/b32-31+
InChIKeyFOAWVXJYCSVMRJ-QNEJGDQOSA-N
XLogP8.17
TPSA85.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
[4-(2-ethenoxyethoxy)phenyl]-phenyldiazene
CID 86210096
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
[5-cyano-2-[(4-prop-2-enoxyphenyl)diazenyl]phenyl] benzoate
CID 87986054
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
6-ethenoxyhexoxybenzene
CID 57094182
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile (CID 101272937) is 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile is C=COCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)c(OCCCCCCOC=C)c1.
What is the InChIKey of 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile?
The InChIKey is FOAWVXJYCSVMRJ-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-3-33-19-9-5-7-11-21-35-27-17-18-28(32-31-26-15-13-25(24-30)14-16-26)29(23-27)36-22-12-8-6-10-20-34-4-2/h3-4,13-18,23H,1-2,5-12,19-22H2/b32-31+.
What are the key properties of 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile?
4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile has a molecular weight of 491.63 g/mol, XLogP of 8.17, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 101272937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).