4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid

C36H46N2O4 — CID 102039533

IUPAC4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35(39)42-34-29-27-33(28-30-34)38-37-32-25-23-31(24-26-32)36(40)41/h23-30H,2-10,15-22H2,1H3,(H,40,41)/b38-37+
InChIKeyXUWIDNHEUWBTPE-HEFFKOSUSA-N
MW570.77 g/mol
LogP10.36
Rot. Bonds20

About 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid

4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid (PubChem CID 102039533) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
PubChem CID102039533
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35(39)42-34-29-27-33(28-30-34)38-37-32-25-23-31(24-26-32)36(40)41/h23-30H,2-10,15-22H2,1H3,(H,40,41)/b38-37+
InChIKeyXUWIDNHEUWBTPE-HEFFKOSUSA-N
XLogP10.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 510.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
CID 132523708
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
4-pentanoyloxybenzoic acid
CID 22756882
[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
(4-isothiocyanatophenyl) nonanoate
CID 175120906
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
(4-acetylphenyl) hexanoate
CID 12627444

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid?
The IUPAC name of 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid (CID 102039533) is 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid?
The InChIKey is XUWIDNHEUWBTPE-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35(39)42-34-29-27-33(28-30-34)38-37-32-25-23-31(24-26-32)36(40)41/h23-30H,2-10,15-22H2,1H3,(H,40,41)/b38-37+.
What are the key properties of 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid?
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid has a molecular weight of 570.77 g/mol, XLogP of 10.36, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 102039533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).