(2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 256420
• Molecular Formular: C16H10F2O4
• Molecular Mass: 304.2450064
• Monoisotopic Mass: 304.05471524
• SMILES: C\1(=C\c2c(OC(F)F)cccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: FC(Oc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)O)F
• InChI: InChI=1S/C16H10F2O4/c17-16(18)22-12-4-2-1-3-9(12)7-14-15(20)11-6-5-10(19)8-13(11)21-14/h1-8,16,19H/b14-7-
• InChIKey: PCGHUXYNTQYFLA-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-{[2-(difluoromethoxy)phenyl]methylidene}-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-[2-(difluoromethoxy)benzylidene]-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD09259076
• PubChem SID: 164312330
• PubChem CID: 24278921

CALCULATED PROPERTIES

• Acid pKa: 7.6519933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.664768
• LogD (pH = 7.4): 3.4764574
• Log P: 3.667796
• Molar Refractivity: 75.4993 cm^3
• Polarizability: 27.91291 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.382

Product Information

• Purity: 95%