ethyl 2-(4-methoxyphenyl)-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 191149
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(oc2c1cc(OC(=O)C(C)C)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)C(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22O6/c1-5-26-22(24)19-17-12-16(27-21(23)13(2)3)10-11-18(17)28-20(19)14-6-8-15(25-4)9-7-14/h6-13H,5H2,1-4H3
• InChIKey: IODHAEHGGUFDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247059
• PubChem CID: 1427109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7529926
• LogD (pH = 7.4): 4.7529926
• Log P: 4.7529926
• Molar Refractivity: 103.4837 cm^3
• Polarizability: 42.559784 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