ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 191209
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC(=C)C)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22O5/c1-5-25-22(23)20-18-12-17(26-13-14(2)3)10-11-19(18)27-21(20)15-6-8-16(24-4)9-7-15/h6-12H,2,5,13H2,1,3-4H3
• InChIKey: QXPNYAUPHFIFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247119
• PubChem CID: 1426497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.719149
• LogD (pH = 7.4): 4.719149
• Log P: 4.719149
• Molar Refractivity: 103.0578 cm^3
• Polarizability: 42.27485 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds