(2Z)-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199358
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)O)OC
• InChI: InChI=1S/C18H16O6/c1-21-13-9-16(23-3)15(22-2)6-10(13)7-17-18(20)12-5-4-11(19)8-14(12)24-17/h4-9,19H,1-3H3/b17-7-
• InChIKey: DQTMJIUNXVVYJR-IDUWFGFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
• Synonyms: (2Z)-6-hydroxy-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04143343
• PubChem SID: 164255268
• PubChem CID: 667730

CALCULATED PROPERTIES

• Acid pKa: 7.6519775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.422667
• LogD (pH = 7.4): 2.234351
• Log P: 2.4256952
• Molar Refractivity: 88.4168 cm^3
• Polarizability: 33.458 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.667

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds