4-methoxy-3-(4-methyl-2-nitrophenoxymethyl)benzaldehyde

• ChemBase ID: 25836
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: [N+](=O)(c1c(OCc2c(ccc(c2)C=O)OC)ccc(c1)C)[O-]
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1[N+](=O)[O-])C)C=O
• InChI: InChI=1S/C16H15NO5/c1-11-3-5-16(14(7-11)17(19)20)22-10-13-8-12(9-18)4-6-15(13)21-2/h3-9H,10H2,1-2H3
• InChIKey: ANVVHXVNYURAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(4-methyl-2-nitrophenoxymethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(4-methyl-2-nitrophenoxymethyl)benzaldehyde
• Synonyms: 4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]-benzaldehyde

Database IDs

• MDL Number: MFCD01459871
• PubChem SID: 160989143
• PubChem CID: 673671

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5482843
• LogD (pH = 7.4): 3.5482843
• Log P: 3.5482843
• Molar Refractivity: 82.5469 cm^3
• Polarizability: 30.50252 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