[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate

C22H26N2O3 — CID 71374793

IUPAC[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-22(26)27-21-15-13-20(14-16-21)24-23-19-11-9-18(10-12-19)17(2)25/h9-16H,3-8H2,1-2H3/b24-23+
InChIKeyLJARSMBRSNBHCJ-WCWDXBQESA-N
MW366.46 g/mol
LogP6.57
Rot. Bonds10

About [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate

[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate (PubChem CID 71374793) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
PubChem CID71374793
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-22(26)27-21-15-13-20(14-16-21)24-23-19-11-9-18(10-12-19)17(2)25/h9-16H,3-8H2,1-2H3/b24-23+
InChIKeyLJARSMBRSNBHCJ-WCWDXBQESA-N
XLogP6.57
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-acetylphenyl)diazenyl]phenyl] octanoate 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-acetylphenyl) hexanoate
CID 12627444
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
(4-isothiocyanatophenyl) nonanoate
CID 175120906
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate?
The IUPAC name of [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate (CID 71374793) is [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate.
What is the SMILES notation for [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate?
The canonical SMILES for [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate?
The InChIKey is LJARSMBRSNBHCJ-WCWDXBQESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-22(26)27-21-15-13-20(14-16-21)24-23-19-11-9-18(10-12-19)17(2)25/h9-16H,3-8H2,1-2H3/b24-23+.
What are the key properties of [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate?
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate has a molecular weight of 366.46 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetylphenyl)diazenyl]phenyl] octanoate is sourced from PubChem (CID 71374793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).