(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 202127
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C27H22O7/c1-30-23-14-18(15-24(31-2)26(23)32-3)27(29)33-19-12-13-20-22(16-19)34-21(25(20)28)11-7-10-17-8-5-4-6-9-17/h4-16H,1-3H3/b10-7+,21-11-
• InChIKey: SHWDLSUBEJOBOD-MPWPSHSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164258037
• PubChem CID: 1763235

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9179115
• LogD (pH = 7.4): 4.9179115
• Log P: 4.9179115
• Molar Refractivity: 128.5574 cm^3
• Polarizability: 48.427032 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds