5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid

C22H18N2O10 — CID 137356946

IUPAC5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)CC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C22H18N2O10/c1-11(25)7-19(27)33-17-5-3-13(9-15(17)21(29)30)23-24-14-4-6-18(16(10-14)22(31)32)34-20(28)8-12(2)26/h3-6,9-10H,7-8H2,1-2H3,(H,29,30)(H,31,32)/b24-23+
InChIKeyDIPUBOPGLYHDLF-WCWDXBQESA-N
MW470.39 g/mol
LogP3.27
Rot. Bonds10

About 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid

5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid (PubChem CID 137356946) has the molecular formula C22H18N2O10 and a molecular weight of 470.39 g/mol. Its IUPAC name is 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid
PubChem CID137356946
Molecular FormulaC22H18N2O10
Molecular Weight470.39 g/mol
Exact Mass470.10
IUPAC Name5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid
SMILESCC(=O)CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)CC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C22H18N2O10/c1-11(25)7-19(27)33-17-5-3-13(9-15(17)21(29)30)23-24-14-4-6-18(16(10-14)22(31)32)34-20(28)8-12(2)26/h3-6,9-10H,7-8H2,1-2H3,(H,29,30)(H,31,32)/b24-23+
InChIKeyDIPUBOPGLYHDLF-WCWDXBQESA-N
XLogP3.27
TPSA186.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate
CID 141026175
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349
1-[5-[(3-acetyl-4-aminophenyl)diazenyl]-2-aminophenyl]ethanone
CID 134604009
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
CID 88727332
2-acetyloxy-5-aminobenzoic acid
CID 13140652
[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
CID 59168438
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
CID 59193241
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid (CID 137356946) is 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid is CC(=O)CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)CC(C)=O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid?
The InChIKey is DIPUBOPGLYHDLF-WCWDXBQESA-N. The full InChI is InChI=1S/C22H18N2O10/c1-11(25)7-19(27)33-17-5-3-13(9-15(17)21(29)30)23-24-14-4-6-18(16(10-14)22(31)32)34-20(28)8-12(2)26/h3-6,9-10H,7-8H2,1-2H3,(H,29,30)(H,31,32)/b24-23+.
What are the key properties of 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid?
5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid has a molecular weight of 470.39 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-(3-oxobutanoyloxy)phenyl]diazenyl]-2-(3-oxobutanoyloxy)benzoic acid is sourced from PubChem (CID 137356946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).