ethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191183
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(oc2c1cc(cc2)OC/C=C/C(=O)OCC)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OC/C=C/C(=O)OCC)cc2)c1ccccc1
• InChI: InChI=1S/C23H22O6/c1-3-26-20(24)11-8-14-28-17-12-13-19-18(15-17)21(23(25)27-4-2)22(29-19)16-9-6-5-7-10-16/h5-13,15H,3-4,14H2,1-2H3/b11-8+
• InChIKey: VHIJDTPBYUWEMZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-phenyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247093
• PubChem CID: 5349662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.795633
• LogD (pH = 7.4): 4.795633
• Log P: 4.795633
• Molar Refractivity: 109.1459 cm^3
• Polarizability: 44.18746 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds