ethyl 2-(4-methoxyphenyl)-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-benzofuran-3-carboxylate

• ChemBase ID: 201410
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1(c(oc2c1cc(OC(=O)/C=C/c1ccccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)/C=C/c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H22O6/c1-3-31-27(29)25-22-17-21(32-24(28)16-9-18-7-5-4-6-8-18)14-15-23(22)33-26(25)19-10-12-20(30-2)13-11-19/h4-17H,3H2,1-2H3/b16-9+
• InChIKey: DUARGBWRBLJBRO-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164257320
• PubChem CID: 1759821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.102236
• LogD (pH = 7.4): 6.102236
• Log P: 6.102236
• Molar Refractivity: 124.6985 cm^3
• Polarizability: 50.165028 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds