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

• ChemBase ID: 61319
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C\1(=C\c2c(OCC)cccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: CCOc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-2-20-14-6-4-3-5-11(14)9-16-17(19)13-8-7-12(18)10-15(13)21-16/h3-10,18H,2H2,1H3/b16-9-
• InChIKey: UYRWFUSYCUAJGS-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(2-Ethoxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04065082
• PubChem SID: 162027060
• PubChem CID: 908117

CALCULATED PROPERTIES

• Acid pKa: 7.651996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0948176
• LogD (pH = 7.4): 2.906508
• Log P: 3.0978458
• Molar Refractivity: 80.239 cm^3
• Polarizability: 30.23292 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.465

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%