(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 202139
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)/C=C/c1ccccc1)OC
• InChI: InChI=1S/C27H22O7/c1-30-21-16-24(32-3)23(31-2)13-18(21)14-25-27(29)20-11-10-19(15-22(20)34-25)33-26(28)12-9-17-7-5-4-6-8-17/h4-16H,1-3H3/b12-9+,25-14-
• InChIKey: BMMJPYGRUQMBNL-JVUHKYLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258049
• PubChem CID: 1763285

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.929287
• LogD (pH = 7.4): 4.929287
• Log P: 4.929287
• Molar Refractivity: 127.9845 cm^3
• Polarizability: 48.521908 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds