3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde

• ChemBase ID: 26193
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(c(ccc(c1)C=O)OC/C=C/c1ccccc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O3/c1-19-17-12-15(13-18)9-10-16(17)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3/b8-5+
• InChIKey: JYXQHLPIQXZKGE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• Synonyms: 3-Methoxy-4-{[(2E)-3-phenylprop-2-enyl]-oxy}benzaldehyde

Database IDs

• MDL Number: MFCD03946362
• PubChem SID: 160989500
• PubChem CID: 6118972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7047944
• LogD (pH = 7.4): 3.7047944
• Log P: 3.7047944
• Molar Refractivity: 80.4996 cm^3
• Polarizability: 30.37433 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false