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

• ChemBase ID: 190780
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(oc2c1cc(OC(=O)c1ccc(cc1)OC)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C21H20O6/c1-12(2)25-21(23)19-13(3)26-18-10-9-16(11-17(18)19)27-20(22)14-5-7-15(24-4)8-6-14/h5-12H,1-4H3
• InChIKey: NEPUDIDXVMPIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246690
• PubChem CID: 1328359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6125546
• LogD (pH = 7.4): 4.6125546
• Log P: 4.6125546
• Molar Refractivity: 99.5076 cm^3
• Polarizability: 39.251102 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds