(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 256472
• Molecular Formular: C16H11BrO4
• Molecular Mass: 347.16014
• Monoisotopic Mass: 345.98407083
• SMILES: C\1(=C\c2c(ccc(c2)Br)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)O)Br
• InChI: InChI=1S/C16H11BrO4/c1-20-13-5-2-10(17)6-9(13)7-15-16(19)12-4-3-11(18)8-14(12)21-15/h2-8,18H,1H3/b15-7-
• InChIKey: FGFOIJNDRUZKAM-CHHVJCJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(5-bromo-2-methoxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04167859
• PubChem SID: 164312382
• PubChem CID: 941608

CALCULATED PROPERTIES

• Acid pKa: 7.651987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5067623
• LogD (pH = 7.4): 3.3184495
• Log P: 3.5097904
• Molar Refractivity: 83.1132 cm^3
• Polarizability: 31.204268 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.939

Product Information

• Purity: 95%