propan-2-yl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 198808
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O)C
• InChI: InChI=1S/C22H20O5/c1-15(2)26-21(23)14-25-17-11-12-18-20(13-17)27-19(22(18)24)10-6-9-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3/b9-6+,19-10-
• InChIKey: UROZBGGGZQGOBX-CAMSTOTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164254718
• PubChem CID: 1802794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.969079
• LogD (pH = 7.4): 3.969079
• Log P: 3.969079
• Molar Refractivity: 103.8492 cm^3
• Polarizability: 39.36256 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds