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

• ChemBase ID: 244790
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: [N+](=O)(c1ccc(COc2c(ccc(c2)C=O)OC)cc1)[O-]
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C15H13NO5/c1-20-14-7-4-12(9-17)8-15(14)21-10-11-2-5-13(6-3-11)16(18)19/h2-9H,10H2,1H3
• InChIKey: XFOHQGZIGRZTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(4-nitrophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(4-nitrophenyl)methoxy]benzaldehyde
• Synonyms: 4-methoxy-3-[(4-nitrobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD01012917
• PubChem SID: 164300700
• PubChem CID: 560767

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.034863
• LogD (pH = 7.4): 3.034863
• Log P: 3.034863
• Molar Refractivity: 77.5057 cm^3
• Polarizability: 28.742859 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%