methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 209000
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C23H24O8/c1-12-16(30-13(2)23(25)29-6)8-7-15-20(24)17(31-21(12)15)9-14-10-18(26-3)22(28-5)19(11-14)27-4/h7-11,13H,1-6H3/b17-9-
• InChIKey: JUSZCVIWJGOVFD-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164264910
• PubChem CID: 6216688

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2776523
• LogD (pH = 7.4): 3.2776523
• Log P: 3.2776523
• Molar Refractivity: 113.2879 cm^3
• Polarizability: 43.455673 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