(2E)-6-ethoxy-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210234
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C\1(=C/c2ccc(cc2)O)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C/c1ccc(cc1)O)/C2=O
• InChI: InChI=1S/C17H14O4/c1-2-20-13-7-8-14-15(10-13)21-16(17(14)19)9-11-3-5-12(18)6-4-11/h3-10,18H,2H2,1H3/b16-9+
• InChIKey: WWDIVNMEJBXNPP-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-6-ethoxy-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-6-ethoxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266144
• PubChem CID: 1790673

CALCULATED PROPERTIES

• Acid pKa: 8.82077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0976396
• LogD (pH = 7.4): 3.0817685
• Log P: 3.0978458
• Molar Refractivity: 80.239 cm^3
• Polarizability: 30.23065 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds