2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid

C21H19N3O5 — CID 137295578

IUPAC2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid
SMILESCOc1ccc(/N=N/c2c(O)cc(Nc3ccccc3C)c(O)c2C(=O)O)cc1
InChIInChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)22-16-11-17(25)19(18(20(16)26)21(27)28)24-23-13-7-9-14(29-2)10-8-13/h3-11,22,25-26H,1-2H3,(H,27,28)/b24-23+
InChIKeyGBRQLGRSELAZHB-WCWDXBQESA-N
MW393.40 g/mol
LogP5.27
Rot. Bonds6

About 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid

2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid (PubChem CID 137295578) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid.

Molecular Properties

Compound Name2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid
PubChem CID137295578
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid
SMILESCOc1ccc(/N=N/c2c(O)cc(Nc3ccccc3C)c(O)c2C(=O)O)cc1
InChIInChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)22-16-11-17(25)19(18(20(16)26)21(27)28)24-23-13-7-9-14(29-2)10-8-13/h3-11,22,25-26H,1-2H3,(H,27,28)/b24-23+
InChIKeyGBRQLGRSELAZHB-WCWDXBQESA-N
XLogP5.27
TPSA123.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(2-methylanilino)furan-3-carboxylic acid
CID 54037290
2-(4-methoxyphenyl)-2-(2-methylanilino)propanoic acid
CID 60990825
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
6-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 4053129
5-hydroxy-4-[(4-methoxyphenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 135709862
3-(2,4-dimethoxyanilino)phthalic acid
CID 58307328
anisole;2-methylphenol
CID 159950071
(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
CID 136901151
2-(4-methoxyanilino)-3-methylbenzoic acid
CID 174942223
1-(4-methoxyphenyl)-2-(2-methylanilino)ethanone
CID 94271266
(Z)-2-cyano-3-(2-hydroxy-5-phenyldiazenylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 137062718

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid?
The IUPAC name of 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid (CID 137295578) is 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid.
What is the SMILES notation for 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid?
The canonical SMILES for 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid is COc1ccc(/N=N/c2c(O)cc(Nc3ccccc3C)c(O)c2C(=O)O)cc1.
What is the InChIKey of 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid?
The InChIKey is GBRQLGRSELAZHB-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)22-16-11-17(25)19(18(20(16)26)21(27)28)24-23-13-7-9-14(29-2)10-8-13/h3-11,22,25-26H,1-2H3,(H,27,28)/b24-23+.
What are the key properties of 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid?
2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-[(4-methoxyphenyl)diazenyl]-3-(2-methylanilino)benzoic acid is sourced from PubChem (CID 137295578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).