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

• ChemBase ID: 188495
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(oc2c1cc(cc2)OC/C=C/c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(OC/C=C/c1ccccc1)cc2
• InChI: InChI=1S/C20H18O4/c1-14-19(20(21)22-2)17-13-16(10-11-18(17)24-14)23-12-6-9-15-7-4-3-5-8-15/h3-11,13H,12H2,1-2H3/b9-6+
• InChIKey: FUCDYLNYBASFLD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244405
• PubChem CID: 1583828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.512125
• LogD (pH = 7.4): 4.512125
• Log P: 4.512125
• Molar Refractivity: 93.4685 cm^3
• Polarizability: 36.53583 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds