3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

C18H17N3O5 — CID 147181871

IUPAC3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESCOc1ccccc1NC(=O)C(/N=N/c1cccc(C(=O)O)c1)=C(C)O
InChIInChI=1S/C18H17N3O5/c1-11(22)16(17(23)19-14-8-3-4-9-15(14)26-2)21-20-13-7-5-6-12(10-13)18(24)25/h3-10,22H,1-2H3,(H,19,23)(H,24,25)/b16-11?,21-20+
InChIKeyIPXMLFVGZHWEHX-XWSHXXKTSA-N
MW355.35 g/mol
LogP3.91
Rot. Bonds6

About 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (PubChem CID 147181871) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
PubChem CID147181871
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESCOc1ccccc1NC(=O)C(/N=N/c1cccc(C(=O)O)c1)=C(C)O
InChIInChI=1S/C18H17N3O5/c1-11(22)16(17(23)19-14-8-3-4-9-15(14)26-2)21-20-13-7-5-6-12(10-13)18(24)25/h3-10,22H,1-2H3,(H,19,23)(H,24,25)/b16-11?,21-20+
InChIKeyIPXMLFVGZHWEHX-XWSHXXKTSA-N
XLogP3.91
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 135535489
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135675592
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135815638
hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
CID 158434159
2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid
CID 152774671
(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 137265814
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-phenyldiazenylbenzoic acid
CID 555783
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 152774541

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (CID 147181871) is 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is COc1ccccc1NC(=O)C(/N=N/c1cccc(C(=O)O)c1)=C(C)O.
What is the InChIKey of 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The InChIKey is IPXMLFVGZHWEHX-XWSHXXKTSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(22)16(17(23)19-14-8-3-4-9-15(14)26-2)21-20-13-7-5-6-12(10-13)18(24)25/h3-10,22H,1-2H3,(H,19,23)(H,24,25)/b16-11?,21-20+.
What are the key properties of 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 147181871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).