3-(4-iodophenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25870
• Molecular Formular: C15H13IO3
• Molecular Mass: 368.16639
• Monoisotopic Mass: 367.99094228
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(I)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)I)C=O
• InChI: InChI=1S/C15H13IO3/c1-18-15-7-2-11(9-17)8-12(15)10-19-14-5-3-13(16)4-6-14/h2-9H,10H2,1H3
• InChIKey: QAVPZAFVHDMJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(4-iodophenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Iodophenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02090902
• PubChem SID: 160989177
• PubChem CID: 997014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0238233
• LogD (pH = 7.4): 4.0238233
• Log P: 4.0238233
• Molar Refractivity: 83.5435 cm^3
• Polarizability: 31.935274 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false