4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile

C22H27N3O3 — CID 100923837

IUPAC4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
SMILES[2H]C([2H])(O)C(CCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1)C([2H])([2H])O
InChIInChI=1S/C22H27N3O3/c23-15-18-6-8-20(9-7-18)24-25-21-10-12-22(13-11-21)28-14-4-2-1-3-5-19(16-26)17-27/h6-13,19,26-27H,1-5,14,16-17H2/b25-24+/i16D2,17D2
InChIKeyZEPLHQNAEHPGPW-QFBUAFEVSA-N
MW385.50 g/mol
LogP4.90
Rot. Bonds12

About 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile

4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile (PubChem CID 100923837) has the molecular formula C22H27N3O3 and a molecular weight of 385.50 g/mol. Its IUPAC name is 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
PubChem CID100923837
Molecular FormulaC22H27N3O3
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
SMILES[2H]C([2H])(O)C(CCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1)C([2H])([2H])O
InChIInChI=1S/C22H27N3O3/c23-15-18-6-8-20(9-7-18)24-25-21-10-12-22(13-11-21)28-14-4-2-1-3-5-19(16-26)17-27/h6-13,19,26-27H,1-5,14,16-17H2/b25-24+/i16D2,17D2
InChIKeyZEPLHQNAEHPGPW-QFBUAFEVSA-N
XLogP4.90
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
CID 22859183
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989
4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
CID 71356146
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile (CID 100923837) is 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile is [2H]C([2H])(O)C(CCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1)C([2H])([2H])O.
What is the InChIKey of 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile?
The InChIKey is ZEPLHQNAEHPGPW-QFBUAFEVSA-N. The full InChI is InChI=1S/C22H27N3O3/c23-15-18-6-8-20(9-7-18)24-25-21-10-12-22(13-11-21)28-14-4-2-1-3-5-19(16-26)17-27/h6-13,19,26-27H,1-5,14,16-17H2/b25-24+/i16D2,17D2.
What are the key properties of 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile?
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile has a molecular weight of 385.50 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 100923837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).