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

• ChemBase ID: 199998
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O)C
• InChI: InChI=1S/C21H18O5/c1-14(21(23)24-2)25-16-11-12-17-19(13-16)26-18(20(17)22)10-6-9-15-7-4-3-5-8-15/h3-14H,1-2H3/b9-6+,18-10-
• InChIKey: OLHXEBPZAFTYPV-CVCOPPNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255908
• PubChem CID: 6518454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7644603
• LogD (pH = 7.4): 3.7644603
• Log P: 3.7644603
• Molar Refractivity: 99.1757 cm^3
• Polarizability: 37.521774 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