3-methoxy-2-[(3-methoxyphenyl)methoxy]benzaldehyde

• ChemBase ID: 25969
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(OCc2cc(OC)ccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1)COc1c(OC)cccc1C=O
• InChI: InChI=1S/C16H16O4/c1-18-14-7-3-5-12(9-14)11-20-16-13(10-17)6-4-8-15(16)19-2/h3-10H,11H2,1-2H3
• InChIKey: DCLCAUQOROJRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[(3-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-2-[(3-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 3-Methoxy-2-[(3-methoxybenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 667412-89-7
• MDL Number: MFCD03422412
• PubChem SID: 160989276
• PubChem CID: 3739484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9372075
• LogD (pH = 7.4): 2.9372075
• Log P: 2.9372075
• Molar Refractivity: 76.6442 cm^3
• Polarizability: 29.366753 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false