3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-yl acetate

• ChemBase ID: 196565
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(C(=O)c2c(ccc(c2)OC)OC)c(oc2c1cc(OC(=O)C)cc2)C
• Canonical SMILES: COc1ccc(cc1C(=O)c1c(C)oc2c1cc(cc2)OC(=O)C)OC
• InChI: InChI=1S/C20H18O6/c1-11-19(15-10-14(26-12(2)21)6-8-18(15)25-11)20(22)16-9-13(23-3)5-7-17(16)24-4/h5-10H,1-4H3
• InChIKey: SWIPSRIASNTJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-yl acetate
• IUPAC Traditional name: 3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-yl acetate

Database IDs

• PubChem SID: 164252475
• PubChem CID: 1801175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0832021
• LogD (pH = 7.4): 3.0832021
• Log P: 3.0832021
• Molar Refractivity: 94.6831 cm^3
• Polarizability: 37.588783 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds