(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199319
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)12-25-15-6-7-16-18(11-15)26-20(21(16)22)10-14-5-8-17(23-3)19(9-14)24-4/h5-11H,1,12H2,2-4H3/b20-10-
• InChIKey: IWTYAQOWCQYMSE-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255229
• PubChem CID: 1754983

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7038717
• LogD (pH = 7.4): 3.7038717
• Log P: 3.7038717
• Molar Refractivity: 99.8806 cm^3
• Polarizability: 38.105118 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds