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

• ChemBase ID: 200308
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C\c2c(cc(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(cc1OC)OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-5-20(22)27-13-6-7-14-16(10-13)28-19(21(14)23)9-12-8-17(25-3)18(26-4)11-15(12)24-2/h6-11H,5H2,1-4H3/b19-9-
• InChIKey: FNRNSKVVSJTLMN-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256218
• PubChem CID: 1757531

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: 39.132557 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