2-(acetyloxy)-2-methylpropyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

• ChemBase ID: 175200
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: C(=O)(/C(=C/c1c(cccc1)[N+](=O)[O-])/C(=O)OCC(C)(C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC(COC(=O)/C(=C\c1ccccc1[N+](=O)[O-])/C(=O)C)(C)C
• InChI: InChI=1S/C17H19NO7/c1-11(19)14(9-13-7-5-6-8-15(13)18(22)23)16(21)24-10-17(3,4)25-12(2)20/h5-9H,10H2,1-4H3/b14-9-
• InChIKey: FFIBYMHZCNFTRU-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-2-methylpropyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: 2-(acetyloxy)-2-methylpropyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• Synonyms: 2-[(2-Nitrophenyl)methylene]-3-oxo-butanoic Acid 2-(Acetyloxy)-2-methylpropyl Ester; 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, 2-Acetoxy-2-methylpropyl Ester

Database IDs

• CAS Number: 106685-67-0
• PubChem SID: 164231110
• PubChem CID: 29985169

CALCULATED PROPERTIES

• Acid pKa: 18.42044
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8203416
• LogD (pH = 7.4): 2.8203416
• Log P: 2.8203416
• Molar Refractivity: 89.2799 cm^3
• Polarizability: 33.986664 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Oil

DETAILS

Toronto Research Chemicals - N493675

Useful as vasodilators, antihypertensives, and spasmolytics.