ethyl 2-(4-methoxyphenyl)-5-(propanoyloxy)-1-benzofuran-3-carboxylate

• ChemBase ID: 191116
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(oc2c1cc(OC(=O)CC)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C21H20O6/c1-4-18(22)26-15-10-11-17-16(12-15)19(21(23)25-5-2)20(27-17)13-6-8-14(24-3)9-7-13/h6-12H,4-5H2,1-3H3
• InChIKey: QQVGJDOMCSUTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247026
• PubChem CID: 1427458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.210006
• LogD (pH = 7.4): 4.210006
• Log P: 4.210006
• Molar Refractivity: 98.9092 cm^3
• Polarizability: 40.71661 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds