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

• ChemBase ID: 119717
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C20H18O8/c1-24-14-7-4-11(19(25-2)20(14)26-3)8-16-18(23)13-6-5-12(9-15(13)28-16)27-10-17(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b16-8-
• InChIKey: XTQQTKSKFOECKX-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107880
• PubChem CID: 1792334

CALCULATED PROPERTIES

• Acid pKa: 2.8311837
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.56409603
• LogD (pH = 7.4): -1.4419476
• Log P: 2.0495725
• Molar Refractivity: 98.9837 cm^3
• Polarizability: 37.792465 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