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

• ChemBase ID: 200809
• Molecular Formular: C28H26O8
• Molecular Mass: 490.50124
• Monoisotopic Mass: 490.16276779
• SMILES: C\1(=C\c2c(cc(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(cc1OC)OC)/C2=O
• InChI: InChI=1S/C28H26O8/c1-5-34-28(30)27(17-9-7-6-8-10-17)35-19-11-12-20-22(15-19)36-25(26(20)29)14-18-13-23(32-3)24(33-4)16-21(18)31-2/h6-16,27H,5H2,1-4H3/b25-14-
• InChIKey: DJQQETVRUSETAC-QFEZKATASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256719
• PubChem CID: 5909405

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: 51.238808 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