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

• ChemBase ID: 200262
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C20H18O6/c1-4-19(21)25-13-6-7-14-16(11-13)26-18(20(14)22)10-12-5-8-15(23-2)17(9-12)24-3/h5-11H,4H2,1-3H3/b18-10-
• InChIKey: HWTDEMYBMLQLRS-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256172
• PubChem CID: 1757242

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1947286
• LogD (pH = 7.4): 3.1947286
• Log P: 3.1947286
• Molar Refractivity: 95.732 cm^3
• Polarizability: 36.594097 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds