4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid

C22H18N4O4 — CID 177296906

IUPAC4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
SMILESCc1cc(/N=N/c2ccc(C(=O)O)cc2)c(C)cc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N4O4/c1-13-11-20(26-24-18-9-5-16(6-10-18)22(29)30)14(2)12-19(13)25-23-17-7-3-15(4-8-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30)/b25-23+,26-24+
InChIKeyXCNFISXYBSKBOM-OGGGYYITSA-N
MW402.41 g/mol
LogP6.53
Rot. Bonds6

About 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid

4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid (PubChem CID 177296906) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
PubChem CID177296906
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
SMILESCc1cc(/N=N/c2ccc(C(=O)O)cc2)c(C)cc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N4O4/c1-13-11-20(26-24-18-9-5-16(6-10-18)22(29)30)14(2)12-19(13)25-23-17-7-3-15(4-8-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30)/b25-23+,26-24+
InChIKeyXCNFISXYBSKBOM-OGGGYYITSA-N
XLogP6.53
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-Phenylazobenzoic acid
CID 15276
Benzoic acid, 4-[2-(4-aminophenyl)diazenyl]-
CID 81343
4,4'-Azobisbenzoic acid
CID 11471
Benzoic acid, 4,4'-(1-oxido-1,2-diazenediyl)bis-
CID 68494
4-[(3-Propan-2-ylphenyl)diazenyl]benzoic acid
CID 13632713
4-[(3-Tert-butylphenyl)diazenyl]benzoic acid
CID 13632714
4-[(3-Cyclohexylphenyl)diazenyl]benzoic acid
CID 13632716
4-[[3,5-Di(propan-2-yl)phenyl]diazenyl]benzoic acid
CID 13655813
4-[(3,4-Diethylphenyl)diazenyl]benzoic acid
CID 13655814
N,N'-(1,4-Phenylenedimethylidyne)bis(4-carboxyaniline)
CID 3419658
3'-Methylazobenzene-4-carboxylic acid
CID 563564
p-(3-(p-Methylbenzyl)-3-methyl-1-triazeno)benzoic acid
CID 47667

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid (CID 177296906) is 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid is Cc1cc(/N=N/c2ccc(C(=O)O)cc2)c(C)cc1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid?
The InChIKey is XCNFISXYBSKBOM-OGGGYYITSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-11-20(26-24-18-9-5-16(6-10-18)22(29)30)14(2)12-19(13)25-23-17-7-3-15(4-8-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30)/b25-23+,26-24+.
What are the key properties of 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid?
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 177296906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).