ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191824
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c2c(oc1C)c(c1ccc(cc1)OC)cc(c2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C19H18O5/c1-4-23-19(21)17-11(2)24-18-15(9-13(20)10-16(17)18)12-5-7-14(22-3)8-6-12/h5-10,20H,4H2,1-3H3
• InChIKey: JWPJTOFSVUYESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247734
• PubChem CID: 905970

CALCULATED PROPERTIES

• Acid pKa: 9.277935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8781323
• LogD (pH = 7.4): 3.872527
• Log P: 3.8782043
• Molar Refractivity: 90.403 cm^3
• Polarizability: 36.816338 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds