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

• ChemBase ID: 200506
• Molecular Formular: C28H26O8
• Molecular Mass: 490.50124
• Monoisotopic Mass: 490.16276779
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C28H26O8/c1-5-34-28(30)26(18-9-7-6-8-10-18)35-19-11-12-20-21(16-19)36-22(25(20)29)13-17-14-23(31-2)27(33-4)24(15-17)32-3/h6-16,26H,5H2,1-4H3/b22-13-
• InChIKey: PPJPEIKHGDMJLV-XKZIYDEJSA-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}-2-phenylacetate
• IUPAC Traditional name: ethyl 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}-2-phenylacetate

Database IDs

• PubChem SID: 164256416
• PubChem CID: 5939088

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.488704
• LogD (pH = 7.4): 4.488704
• Log P: 4.488704
• Molar Refractivity: 132.8593 cm^3
• Polarizability: 51.23967 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds