(2Z)-6-ethoxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208967
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: C\1(=C\c2cc(c(cc2)O)OC)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)O)/C2=O
• InChI: InChI=1S/C18H16O5/c1-3-22-12-5-6-13-15(10-12)23-17(18(13)20)9-11-4-7-14(19)16(8-11)21-2/h4-10,19H,3H2,1-2H3/b17-9-
• InChIKey: RIVQYJIQKFGTNB-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264877
• PubChem CID: 1808038

CALCULATED PROPERTIES

• Acid pKa: 9.293437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.940105
• LogD (pH = 7.4): 2.9346967
• Log P: 2.9401743
• Molar Refractivity: 86.7022 cm^3
• Polarizability: 32.758625 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds