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

• ChemBase ID: 200177
• Molecular Formular: C28H26O10
• Molecular Mass: 522.50004
• Monoisotopic Mass: 522.15259703
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H26O10/c1-31-21-10-15(11-22(32-2)26(21)35-5)9-20-25(29)18-8-7-17(14-19(18)38-20)37-28(30)16-12-23(33-3)27(36-6)24(13-16)34-4/h7-14H,1-6H3/b20-9-
• InChIKey: YORZTRCCNSXJEL-UKWGHVSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256087
• PubChem CID: 1805328

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.9176822
• LogD (pH = 7.4): 3.9176822
• Log P: 3.9176822
• Molar Refractivity: 137.6284 cm^3
• Polarizability: 52.604397 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds