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

• ChemBase ID: 212417
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: c12c(c(oc1CC(CC2=O)c1ccc(cc1)C(C)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H22O4/c1-11(2)13-5-7-14(8-6-13)15-9-16(21)18-12(3)19(20(22)23-4)24-17(18)10-15/h5-8,11,15H,9-10H2,1-4H3
• InChIKey: CBCNWSQQAZIOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268327
• PubChem CID: 4964896

CALCULATED PROPERTIES

• Acid pKa: 14.695644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2881956
• LogD (pH = 7.4): 4.2881956
• Log P: 4.2881956
• Molar Refractivity: 92.65 cm^3
• Polarizability: 35.04615 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds