(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61356
• Molecular Formular: C16H11FO3
• Molecular Mass: 270.2551432
• Monoisotopic Mass: 270.06922243
• SMILES: c12O/C(=C\c3c(F)cccc3)/C(=O)c1ccc(c2C)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2F)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C16H11FO3/c1-9-13(18)7-6-11-15(19)14(20-16(9)11)8-10-4-2-3-5-12(10)17/h2-8,18H,1H3/b14-8-
• InChIKey: QLSCUJFIOCWBDA-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-methyl-1-benzofuran-3-one
• Synonyms: (2Z)-2-(2-Fluorobenzylidene)-6-hydroxy-7-methyl-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD10700272
• PubChem SID: 162027097
• PubChem CID: 33728641

CALCULATED PROPERTIES

• Acid pKa: 8.094525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5537362
• LogD (pH = 7.4): 3.4754863
• Log P: 3.5548322
• Molar Refractivity: 74.2848 cm^3
• Polarizability: 27.312447 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false