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

• ChemBase ID: 200500
• Molecular Formular: C22H22O8
• Molecular Mass: 414.40528
• Monoisotopic Mass: 414.13146766
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C22H22O8/c1-12(22(24)28-5)29-14-6-7-15-16(11-14)30-17(20(15)23)8-13-9-18(25-2)21(27-4)19(10-13)26-3/h6-12H,1-5H3/b17-8-
• InChIKey: UZNAZOJJGSTXDE-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164256410
• PubChem CID: 5939087

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.764231
• LogD (pH = 7.4): 2.764231
• Log P: 2.764231
• Molar Refractivity: 108.2467 cm^3
• Polarizability: 41.695404 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds