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

• ChemBase ID: 198746
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C22H16O7/c1-25-17-8-5-13(10-19(17)26-2)22(24)28-15-6-7-16-18(12-15)29-20(21(16)23)11-14-4-3-9-27-14/h3-12H,1-2H3/b20-11-
• InChIKey: DXGSSDJEDIPQQQ-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254656
• PubChem CID: 1753392

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6086137
• LogD (pH = 7.4): 3.6086137
• Log P: 3.6086137
• Molar Refractivity: 104.1665 cm^3
• Polarizability: 39.37015 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds