2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate

• ChemBase ID: 197560
• Molecular Formular: C23H24O9
• Molecular Mass: 444.43126
• Monoisotopic Mass: 444.14203235
• SMILES: c1(c(oc2c1cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H24O9/c1-13-20(23(25)30-9-8-26-2)16-12-15(6-7-17(16)31-13)32-22(24)14-10-18(27-3)21(29-5)19(11-14)28-4/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: UPMRAEFZJSUEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164253470
• PubChem CID: 1751313

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4768536
• LogD (pH = 7.4): 3.4768536
• Log P: 3.4768536
• Molar Refractivity: 114.3101 cm^3
• Polarizability: 45.037655 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds