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

• ChemBase ID: 199955
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)/C=C/c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C27H22O7/c1-30-23-14-18(15-24(31-2)27(23)32-3)13-22-26(29)20-11-10-19(16-21(20)34-22)33-25(28)12-9-17-7-5-4-6-8-17/h4-16H,1-3H3/b12-9+,22-13-
• InChIKey: GLEQQINEHVYLEH-IKVHAALSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255865
• PubChem CID: 1804508

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: 48.522778 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