propan-2-yl 2-{[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199433
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O)C
• InChI: InChI=1S/C21H20O5/c1-13(2)25-20(22)12-24-16-8-9-17-18(11-16)26-19(21(17)23)10-15-7-5-4-6-14(15)3/h4-11,13H,12H2,1-3H3/b19-10-
• InChIKey: IMJLZJHWZATEQY-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255343
• PubChem CID: 1755392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9552848
• LogD (pH = 7.4): 3.9552848
• Log P: 3.9552848
• Molar Refractivity: 98.5718 cm^3
• Polarizability: 37.68465 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds