aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride

C23H28ClN2O11+ — CID 158523528

IUPACaminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride
SMILESCO.COC(=O)C(=O)CC(=O)c1ccccc1O.COC(=O)c1cc(-c2ccccc2O)on1.Cl.N[OH2+]
InChIInChI=1S/C11H9NO4.C11H10O5.CH4O.ClH.H3NO/c1-15-11(14)8-6-10(16-12-8)7-4-2-3-5-9(7)13;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-2;;1-2/h2-6,13H,1H3;2-5,12H,6H2,1H3;2H,1H3;1H;2H,1H2/p+1
InChIKeyDQNLGALFDWFLGZ-UHFFFAOYSA-O
MW543.93 g/mol
LogP1.16
Rot. Bonds6

About aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride

aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride (PubChem CID 158523528) has the molecular formula C23H28ClN2O11+ and a molecular weight of 543.93 g/mol. Its IUPAC name is aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameaminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride
PubChem CID158523528
Molecular FormulaC23H28ClN2O11+
Molecular Weight543.93 g/mol
Exact Mass543.14
IUPAC Nameaminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride
SMILESCO.COC(=O)C(=O)CC(=O)c1ccccc1O.COC(=O)c1cc(-c2ccccc2O)on1.Cl.N[OH2+]
InChIInChI=1S/C11H9NO4.C11H10O5.CH4O.ClH.H3NO/c1-15-11(14)8-6-10(16-12-8)7-4-2-3-5-9(7)13;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-2;;1-2/h2-6,13H,1H3;2-5,12H,6H2,1H3;2H,1H3;1H;2H,1H2/p+1
InChIKeyDQNLGALFDWFLGZ-UHFFFAOYSA-O
XLogP1.16
TPSA222.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride?
The IUPAC name of aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride (CID 158523528) is aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride.
What is the SMILES notation for aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride?
The canonical SMILES for aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride is CO.COC(=O)C(=O)CC(=O)c1ccccc1O.COC(=O)c1cc(-c2ccccc2O)on1.Cl.N[OH2+].
What is the InChIKey of aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride?
The InChIKey is DQNLGALFDWFLGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9NO4.C11H10O5.CH4O.ClH.H3NO/c1-15-11(14)8-6-10(16-12-8)7-4-2-3-5-9(7)13;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-2;;1-2/h2-6,13H,1H3;2-5,12H,6H2,1H3;2H,1H3;1H;2H,1H2/p+1.
What are the key properties of aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride?
aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride has a molecular weight of 543.93 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxidanium;methanol;methyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate;methyl 5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 158523528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).