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

• ChemBase ID: 188405
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(oc2c1cc(cc2)OC/C=C/c1ccccc1)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC/C=C/c1ccccc1)cc2
• InChI: InChI=1S/C22H22O5/c1-16-21(22(23)26-14-13-24-2)19-15-18(10-11-20(19)27-16)25-12-6-9-17-7-4-3-5-8-17/h3-11,15H,12-14H2,1-2H3/b9-6+
• InChIKey: BDUVZILUVZJHGT-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244315
• PubChem CID: 1583837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4651494
• LogD (pH = 7.4): 4.4651494
• Log P: 4.4651494
• Molar Refractivity: 104.512 cm^3
• Polarizability: 40.901905 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds