2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid

C34H26Cl2N6O8 — CID 102145337

IUPAC2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3C(=O)O)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H26Cl2N6O8/c1-17(43)29(31(45)37-25-9-5-3-7-21(25)33(47)48)41-39-27-13-11-19(15-23(27)35)20-12-14-28(24(36)16-20)40-42-30(18(2)44)32(46)38-26-10-6-4-8-22(26)34(49)50/h3-16,29-30H,1-2H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)/b41-39+,42-40+
InChIKeyVUKLSYDQLFCHBN-LMXNTIJMSA-N
MW717.52 g/mol
LogP7.42
Rot. Bonds13

About 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid

2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid (PubChem CID 102145337) has the molecular formula C34H26Cl2N6O8 and a molecular weight of 717.52 g/mol. Its IUPAC name is 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid
PubChem CID102145337
Molecular FormulaC34H26Cl2N6O8
Molecular Weight717.52 g/mol
Exact Mass716.12
IUPAC Name2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3C(=O)O)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H26Cl2N6O8/c1-17(43)29(31(45)37-25-9-5-3-7-21(25)33(47)48)41-39-27-13-11-19(15-23(27)35)20-12-14-28(24(36)16-20)40-42-30(18(2)44)32(46)38-26-10-6-4-8-22(26)34(49)50/h3-16,29-30H,1-2H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)/b41-39+,42-40+
InChIKeyVUKLSYDQLFCHBN-LMXNTIJMSA-N
XLogP7.42
TPSA216.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.52
LogP ≤ 57.42
H-Bond Donors ≤ 54
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'}

Analyze 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid
CID 170842151
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methylphenyl)-3-oxobutanamide
CID 124596244
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99650348
2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide
CID 20642843
2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101321736
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326980
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 106312235
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid (CID 102145337) is 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid is CC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccccc3C(=O)O)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid?
The InChIKey is VUKLSYDQLFCHBN-LMXNTIJMSA-N. The full InChI is InChI=1S/C34H26Cl2N6O8/c1-17(43)29(31(45)37-25-9-5-3-7-21(25)33(47)48)41-39-27-13-11-19(15-23(27)35)20-12-14-28(24(36)16-20)40-42-30(18(2)44)32(46)38-26-10-6-4-8-22(26)34(49)50/h3-16,29-30H,1-2H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)/b41-39+,42-40+.
What are the key properties of 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid?
2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid has a molecular weight of 717.52 g/mol, XLogP of 7.42, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[4-[[1-(2-carboxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 102145337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).