2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 119709
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C20H18O8/c1-24-16-7-11(8-17(25-2)20(16)26-3)6-15-19(23)13-5-4-12(9-14(13)28-15)27-10-18(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b15-6-
• InChIKey: BLCUCBSJNHGPDF-UUASQNMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetic acid
• Synonyms: (Z)-2-((3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162108089
• PubChem CID: 1785773

CALCULATED PROPERTIES

• Acid pKa: 2.8549485
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5431939
• LogD (pH = 7.4): -1.4399086
• Log P: 2.0495725
• Molar Refractivity: 98.9837 cm^3
• Polarizability: 37.791035 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds