5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid

C33H26Cl2N6O7 — CID 170842151

IUPAC5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(O)c(C(=O)O)c3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C33H26Cl2N6O7/c1-17(42)29(31(45)36-21-6-4-3-5-7-21)40-38-26-11-8-19(14-24(26)34)20-9-12-27(25(35)15-20)39-41-30(18(2)43)32(46)37-22-10-13-28(44)23(16-22)33(47)48/h3-16,29-30,44H,1-2H3,(H,36,45)(H,37,46)(H,47,48)/b40-38+,41-39+
InChIKeyLLYBWXHHKDYKCU-QYGUTFKISA-N
MW689.51 g/mol
LogP7.42
Rot. Bonds12

About 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid

5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 170842151) has the molecular formula C33H26Cl2N6O7 and a molecular weight of 689.51 g/mol. Its IUPAC name is 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid
PubChem CID170842151
Molecular FormulaC33H26Cl2N6O7
Molecular Weight689.51 g/mol
Exact Mass688.12
IUPAC Name5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(O)c(C(=O)O)c3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C33H26Cl2N6O7/c1-17(42)29(31(45)36-21-6-4-3-5-7-21)40-38-26-11-8-19(14-24(26)34)20-9-12-27(25(35)15-20)39-41-30(18(2)43)32(46)37-22-10-13-28(44)23(16-22)33(47)48/h3-16,29-30,44H,1-2H3,(H,36,45)(H,37,46)(H,47,48)/b40-38+,41-39+
InChIKeyLLYBWXHHKDYKCU-QYGUTFKISA-N
XLogP7.42
TPSA199.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.51
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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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
(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
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
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 124673872
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
(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
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
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
5-[(2-chlorophenoxy)carbonylamino]-2-hydroxybenzoic acid
CID 19001066
5-(3-acetamidophenyl)-2-hydroxybenzoic acid
CID 10978560
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
CID 101321680

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 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) is 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid is CC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(O)c(C(=O)O)c3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is LLYBWXHHKDYKCU-QYGUTFKISA-N. The full InChI is InChI=1S/C33H26Cl2N6O7/c1-17(42)29(31(45)36-21-6-4-3-5-7-21)40-38-26-11-8-19(14-24(26)34)20-9-12-27(25(35)15-20)39-41-30(18(2)43)32(46)37-22-10-13-28(44)23(16-22)33(47)48/h3-16,29-30,44H,1-2H3,(H,36,45)(H,37,46)(H,47,48)/b40-38+,41-39+.
What are the key properties of 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid?
5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 689.51 g/mol, XLogP of 7.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 170842151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).