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

• ChemBase ID: 199174
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C23H24O8/c1-6-29-23(25)13(2)30-15-7-8-16-17(12-15)31-18(21(16)24)9-14-10-19(26-3)22(28-5)20(11-14)27-4/h7-13H,6H2,1-5H3/b18-9-
• InChIKey: VPDXFCDTVAJBHY-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255084
• PubChem CID: 5924494

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.121039
• LogD (pH = 7.4): 3.121039
• Log P: 3.121039
• Molar Refractivity: 112.9953 cm^3
• Polarizability: 43.52807 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds