(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 210473
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C25H18O8/c1-28-18-8-4-15(11-21(18)29-2)25(27)32-16-5-6-17-20(12-16)33-23(24(17)26)10-14-3-7-19-22(9-14)31-13-30-19/h3-12H,13H2,1-2H3/b23-10-
• InChIKey: DZWASVLQPHTUQG-RMORIDSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164266383
• PubChem CID: 1793046

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.171601
• LogD (pH = 7.4): 4.171601
• Log P: 4.171601
• Molar Refractivity: 117.5425 cm^3
• Polarizability: 44.965 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds