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

• ChemBase ID: 256428
• Molecular Formular: C21H14O3
• Molecular Mass: 314.33406
• Monoisotopic Mass: 314.09429431
• SMILES: C\1(=C\c2ccc(c3ccccc3)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)c1ccccc1)/C2=O
• InChI: InChI=1S/C21H14O3/c22-17-10-11-18-19(13-17)24-20(21(18)23)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-13,22H/b20-12-
• InChIKey: PLEVXULQDIYLNM-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
• Synonyms: (2Z)-2-(1,1'-biphenyl-4-ylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04171983
• PubChem SID: 164312338
• PubChem CID: 942333

CALCULATED PROPERTIES

• Acid pKa: 7.6524286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.542909
• LogD (pH = 7.4): 4.35475
• Log P: 4.545934
• Molar Refractivity: 94.1634 cm^3
• Polarizability: 36.875122 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.905

Product Information

• Purity: 95%