5-hydroxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-benzofuran-3-carbaldehyde

• ChemBase ID: 40311
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(c(oc2c1cc(cc2)O)/C=C/c1cc(OC)ccc1)C=O
• Canonical SMILES: O=Cc1c(/C=C/c2cccc(c2)OC)oc2c1cc(O)cc2
• InChI: InChI=1S/C18H14O4/c1-21-14-4-2-3-12(9-14)5-7-18-16(11-19)15-10-13(20)6-8-17(15)22-18/h2-11,20H,1H3/b7-5+
• InChIKey: HFDWERRIRXKMKA-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 5-hydroxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-benzofuran-3-carbaldehyde
• Synonyms: 5-Hydroxy-2-(3-methoxystyryl)-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD03791161
• PubChem SID: 162045074
• PubChem CID: 5706789

CALCULATED PROPERTIES

• Acid pKa: 9.000606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6433408
• LogD (pH = 7.4): 3.632787
• Log P: 3.6434772
• Molar Refractivity: 85.2595 cm^3
• Polarizability: 32.91736 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 167 °C; 164-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%