(2Z)-6-[2-(1-benzofuran-2-yl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 217576
• Molecular Formular: C28H22O8
• Molecular Mass: 486.46948
• Monoisotopic Mass: 486.13146766
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1oc3c(c1)cccc3)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)c2cc3c(o2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H22O8/c1-31-25-11-16(12-26(32-2)28(25)33-3)10-24-27(30)19-9-8-18(14-22(19)36-24)34-15-20(29)23-13-17-6-4-5-7-21(17)35-23/h4-14H,15H2,1-3H3/b24-10-
• InChIKey: CTBMHBJZWXYSSK-VROXFSQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(1-benzofuran-2-yl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[2-(1-benzofuran-2-yl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164273486
• PubChem CID: 1803791

CALCULATED PROPERTIES

• Acid pKa: 14.810485
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8829362
• LogD (pH = 7.4): 3.882936
• Log P: 3.8829362
• Molar Refractivity: 131.5194 cm^3
• Polarizability: 51.22277 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds