4-methoxy-3-(4-nitrophenoxymethyl)benzaldehyde

• ChemBase ID: 25854
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: [N+](=O)(c1ccc(OCc2c(ccc(c2)C=O)OC)cc1)[O-]
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C15H13NO5/c1-20-15-7-2-11(9-17)8-12(15)10-21-14-5-3-13(4-6-14)16(18)19/h2-9H,10H2,1H3
• InChIKey: CEIJZCASKXSWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(4-nitrophenoxymethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(4-nitrophenoxymethyl)benzaldehyde
• Synonyms: 4-methoxy-3-((4-nitrophenoxy)methyl)benzaldehyde; 4-Methoxy-3-[(4-nitrophenoxy)methyl]benzaldehyde

Database IDs

• MDL Number: MFCD01114930
• PubChem SID: 160989161
• PubChem CID: 590882

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: 28.740864 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false