3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 231167
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: [N+](=O)(c1ccc(C(=O)COc2c(cc(C=O)cc2)OC)cc1)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO6/c1-22-16-8-11(9-18)2-7-15(16)23-10-14(19)12-3-5-13(6-4-12)17(20)21/h2-9H,10H2,1H3
• InChIKey: VKGLJDAARKDLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[2-(4-nitro-phenyl)-2-oxo-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD03960563
• PubChem SID: 164287077
• PubChem CID: 2374279

CALCULATED PROPERTIES

• Acid pKa: 16.166706
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.542612
• LogD (pH = 7.4): 2.542612
• Log P: 2.542612
• Molar Refractivity: 82.7948 cm^3
• Polarizability: 30.67823 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%