2-methoxyethyl 2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-benzofuran-3-carboxylate

• ChemBase ID: 195623
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(oc2c1cc(OC(=O)/C=C/c1ccccc1)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H20O6/c1-15-21(22(24)26-13-12-25-2)18-14-17(9-10-19(18)27-15)28-20(23)11-8-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3/b11-8+
• InChIKey: YHLPWNNABLAPEF-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251533
• PubChem CID: 1799016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.488458
• LogD (pH = 7.4): 4.488458
• Log P: 4.488458
• Molar Refractivity: 104.6662 cm^3
• Polarizability: 40.965904 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds