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

• ChemBase ID: 209650
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C\1(=C\c2cc(O)ccc2)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1cccc(c1)O)/C2=O
• InChI: InChI=1S/C17H14O4/c1-2-20-13-6-7-14-15(10-13)21-16(17(14)19)9-11-4-3-5-12(18)8-11/h3-10,18H,2H2,1H3/b16-9-
• InChIKey: OPNAIBGYEYQYRL-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265560
• PubChem CID: 1787191

CALCULATED PROPERTIES

• Acid pKa: 9.324921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0977812
• LogD (pH = 7.4): 3.0927444
• Log P: 3.0978458
• Molar Refractivity: 80.239 cm^3
• Polarizability: 30.23139 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