propan-2-yl 6-(4-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 213336
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c12c(c(oc1CC(CC2=O)c1ccc(cc1)OC)C(=O)OC(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)oc(c2C)C(=O)OC(C)C
• InChI: InChI=1S/C20H22O5/c1-11(2)24-20(22)19-12(3)18-16(21)9-14(10-17(18)25-19)13-5-7-15(23-4)8-6-13/h5-8,11,14H,9-10H2,1-4H3
• InChIKey: UHFXMPVUNSPYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 6-(4-methoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: isopropyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164269246
• PubChem CID: 4967065

CALCULATED PROPERTIES

• Acid pKa: 14.745601
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.658898
• LogD (pH = 7.4): 3.658898
• Log P: 3.658898
• Molar Refractivity: 94.0898 cm^3
• Polarizability: 35.816704 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds