methyl 2-{[(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 200315
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C21H20O5/c1-13(2)15-6-4-14(5-7-15)10-19-21(23)17-9-8-16(11-18(17)26-19)25-12-20(22)24-3/h4-11,13H,12H2,1-3H3/b19-10-
• InChIKey: KESJHWHNUVEUSZ-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164256225
• PubChem CID: 1757551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9134896
• LogD (pH = 7.4): 3.9134896
• Log P: 3.9134896
• Molar Refractivity: 98.554 cm^3
• Polarizability: 37.6825 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