(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 201575
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1)OC
• InChI: InChI=1S/C23H18O8/c1-26-17-12-20(28-3)19(27-2)9-13(17)10-21-22(24)15-7-6-14(11-18(15)31-21)30-23(25)16-5-4-8-29-16/h4-12H,1-3H3/b21-10-
• InChIKey: CLZXYCNPSZDVMM-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257485
• PubChem CID: 1760432

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4509425
• LogD (pH = 7.4): 3.4509425
• Log P: 3.4509425
• Molar Refractivity: 110.6297 cm^3
• Polarizability: 41.91819 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds