(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 198917
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C23H18O8/c1-26-19-9-13(10-20(27-2)22(19)28-3)23(25)30-15-6-7-16-17(12-15)31-18(21(16)24)11-14-5-4-8-29-14/h4-12H,1-3H3/b18-11-
• InChIKey: MORQFAVGWVWSHI-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164254827
• PubChem CID: 1803184

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: 41.91457 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