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

• ChemBase ID: 119517
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8-
• InChIKey: CVEOFOQULTXCSE-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03618719
• PubChem SID: 162107640
• PubChem CID: 732043

CALCULATED PROPERTIES

• Acid pKa: 7.6524315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7380128
• LogD (pH = 7.4): 2.5498545
• Log P: 2.7410378
• Molar Refractivity: 75.4904 cm^3
• Polarizability: 28.39065 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.936

Product Information

• Purity: 95%
• Classification: Genuine Natural Compounds