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

• ChemBase ID: 201164
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-5-19(22)27-13-6-7-14-15(11-13)28-16(20(14)23)8-12-9-17(24-2)21(26-4)18(10-12)25-3/h6-11H,5H2,1-4H3/b16-8-
• InChIKey: PXLGCPSPTBXNRX-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257074
• PubChem CID: 1759189

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0370574
• LogD (pH = 7.4): 3.0370574
• Log P: 3.0370574
• Molar Refractivity: 102.1952 cm^3
• Polarizability: 39.133408 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds