[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate

C26H29N3O3 — CID 132821111

IUPAC[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(/N=N/c3ccncc3)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-4-5-6-7-20(2)31-24-12-8-21(9-13-24)26(30)32-25-14-10-22(11-15-25)28-29-23-16-18-27-19-17-23/h8-20H,3-7H2,1-2H3/b29-28+
InChIKeyQKHVRNYKFDCKFH-ZQHSETAFSA-N
MW431.54 g/mol
LogP7.45
Rot. Bonds11

About [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate

[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate (PubChem CID 132821111) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate
PubChem CID132821111
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(/N=N/c3ccncc3)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-4-5-6-7-20(2)31-24-12-8-21(9-13-24)26(30)32-25-14-10-22(11-15-25)28-29-23-16-18-27-19-17-23/h8-20H,3-7H2,1-2H3/b29-28+
InChIKeyQKHVRNYKFDCKFH-ZQHSETAFSA-N
XLogP7.45
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 57.45
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate 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

(4-octan-2-yloxyphenyl)-pyridin-4-yldiazene
CID 132821109
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate?
The IUPAC name of [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate (CID 132821111) is [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate.
What is the SMILES notation for [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate?
The canonical SMILES for [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate is CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(/N=N/c3ccncc3)cc2)cc1.
What is the InChIKey of [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate?
The InChIKey is QKHVRNYKFDCKFH-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-4-5-6-7-20(2)31-24-12-8-21(9-13-24)26(30)32-25-14-10-22(11-15-25)28-29-23-16-18-27-19-17-23/h8-20H,3-7H2,1-2H3/b29-28+.
What are the key properties of [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate?
[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate has a molecular weight of 431.54 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate is sourced from PubChem (CID 132821111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).