ethyl 5-[(4-ethenylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191113
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c1(c(oc2c1cc(OCc1ccc(C=C)cc1)cc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCc1ccc(cc1)C=C)cc2)c1ccccc1
• InChI: InChI=1S/C26H22O4/c1-3-18-10-12-19(13-11-18)17-29-21-14-15-23-22(16-21)24(26(27)28-4-2)25(30-23)20-8-6-5-7-9-20/h3,5-16H,1,4,17H2,2H3
• InChIKey: RCLFQNVABWMQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-ethenylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-ethenylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247023
• PubChem CID: 1761975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3633847
• LogD (pH = 7.4): 6.3633847
• Log P: 6.3633847
• Molar Refractivity: 117.4488 cm^3
• Polarizability: 47.650288 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds