(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 210549
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C21H20O7/c1-11-15(27-12(2)22)7-6-14-19(23)16(28-20(11)14)8-13-9-17(24-3)21(26-5)18(10-13)25-4/h6-10H,1-5H3/b16-8-
• InChIKey: RUNORKAFKAGBQW-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164266459
• PubChem CID: 1793322

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.849943
• LogD (pH = 7.4): 2.849943
• Log P: 2.849943
• Molar Refractivity: 102.6095 cm^3
• Polarizability: 39.06099 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds