5-hydroxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]naphtho[1,2-b]furan-3-carbaldehyde

• ChemBase ID: 40312
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c12c(c(c(o1)/C=C/c1cc(OC)ccc1)C=O)cc(c1c2cccc1)O
• Canonical SMILES: O=Cc1c(/C=C/c2cccc(c2)OC)oc2c1cc(O)c1c2cccc1
• InChI: InChI=1S/C22H16O4/c1-25-15-6-4-5-14(11-15)9-10-21-19(13-23)18-12-20(24)16-7-2-3-8-17(16)22(18)26-21/h2-13,24H,1H3/b10-9+
• InChIKey: BCTQOSLNIQYSDK-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791162
• PubChem SID: 162045075
• PubChem CID: 5706790

CALCULATED PROPERTIES

• Acid pKa: 8.534613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.632556
• LogD (pH = 7.4): 4.602432
• Log P: 4.632954
• Molar Refractivity: 101.7097 cm^3
• Polarizability: 40.49065 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%