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

• ChemBase ID: 201118
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C26H22O8/c1-29-17-7-5-16(6-8-17)26(28)33-18-9-10-19-20(14-18)34-21(24(19)27)11-15-12-22(30-2)25(32-4)23(13-15)31-3/h5-14H,1-4H3/b21-11-
• InChIKey: DHZLWRUVKSCJSD-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257028
• PubChem CID: 1759096

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2330246
• LogD (pH = 7.4): 4.2330246
• Log P: 4.2330246
• Molar Refractivity: 124.702 cm^3
• Polarizability: 47.522648 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds