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

• ChemBase ID: 26068
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(c(OCc2cc(OC)ccc2)ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCc1cccc(c1)OC
• InChI: InChI=1S/C16H16O4/c1-18-14-5-3-4-13(8-14)11-20-15-7-6-12(10-17)9-16(15)19-2/h3-10H,11H2,1-2H3
• InChIKey: XLQIAFAAZPZEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(3-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(3-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[(3-methoxybenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 667412-56-8
• MDL Number: MFCD03422470
• PubChem SID: 160989375
• PubChem CID: 3475702

CALCULATED PROPERTIES

• Log P: 2.9372075
• Molar Refractivity: 76.6442 cm^3
• Polarizability: 29.364231 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9372075
• LogD (pH = 7.4): 2.9372075

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false