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

• ChemBase ID: 201300
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-25-16-8-5-13(10-19(16)26-2)11-20-21(23)15-7-6-14(12-18(15)29-20)28-22(24)17-4-3-9-27-17/h3-12H,1-2H3/b20-11-
• InChIKey: MTMFZSBKNUBYQY-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257210
• PubChem CID: 1759535

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: 39.374786 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