methyl 5-(4-methoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 188138
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(oc2c1cc(OC(=O)c1ccc(cc1)OC)cc2)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)c(C(=O)OC)c(o2)C
• InChI: InChI=1S/C19H16O6/c1-11-17(19(21)23-3)15-10-14(8-9-16(15)24-11)25-18(20)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3
• InChIKey: QHVRIKRSPIMURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244048
• PubChem CID: 854554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8391716
• LogD (pH = 7.4): 3.8391716
• Log P: 3.8391716
• Molar Refractivity: 90.3402 cm^3
• Polarizability: 35.573483 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