[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate

C26H34N2O4 — CID 15355211

IUPAC[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(/N=N/c2cccc(OC(=O)CCCCC)c2C)c1C
InChIInChI=1S/C26H34N2O4/c1-5-7-9-17-25(29)31-23-15-11-13-21(19(23)3)27-28-22-14-12-16-24(20(22)4)32-26(30)18-10-8-6-2/h11-16H,5-10,17-18H2,1-4H3/b28-27+
InChIKeyRLBDFBVBPIITLV-BYYHNAKLSA-N
MW438.57 g/mol
LogP7.69
Rot. Bonds12

About [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate

[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate (PubChem CID 15355211) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate.

Molecular Properties

Compound Name[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
PubChem CID15355211
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(/N=N/c2cccc(OC(=O)CCCCC)c2C)c1C
InChIInChI=1S/C26H34N2O4/c1-5-7-9-17-25(29)31-23-15-11-13-21(19(23)3)27-28-22-14-12-16-24(20(22)4)32-26(30)18-10-8-6-2/h11-16H,5-10,17-18H2,1-4H3/b28-27+
InChIKeyRLBDFBVBPIITLV-BYYHNAKLSA-N
XLogP7.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.69
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 [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate 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

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2,3-dihydroxyphenyl) octanoate
CID 174963851
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate?
The IUPAC name of [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate (CID 15355211) is [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate.
What is the SMILES notation for [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate?
The canonical SMILES for [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate is CCCCCC(=O)Oc1cccc(/N=N/c2cccc(OC(=O)CCCCC)c2C)c1C.
What is the InChIKey of [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate?
The InChIKey is RLBDFBVBPIITLV-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-5-7-9-17-25(29)31-23-15-11-13-21(19(23)3)27-28-22-14-12-16-24(20(22)4)32-26(30)18-10-8-6-2/h11-16H,5-10,17-18H2,1-4H3/b28-27+.
What are the key properties of [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate?
[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate has a molecular weight of 438.57 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate is sourced from PubChem (CID 15355211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).