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

• ChemBase ID: 185922
• Molecular Formular: C22H22O8
• Molecular Mass: 414.40528
• Monoisotopic Mass: 414.13146766
• SMILES: c1(c(oc2c1cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H22O8/c1-13-20(22(24)28-10-9-25-2)16-12-15(6-8-17(16)29-13)30-21(23)14-5-7-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: CPZCWDVKIGXKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241832
• PubChem CID: 2891889

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6345248
• LogD (pH = 7.4): 3.6345248
• Log P: 3.6345248
• Molar Refractivity: 107.8469 cm^3
• Polarizability: 42.495964 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds