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

• ChemBase ID: 217682
• Molecular Formular: C24H16O7
• Molecular Mass: 416.37964
• Monoisotopic Mass: 416.08960285
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C24H16O7/c1-27-16-4-2-3-15(11-16)24(26)30-17-6-7-18-20(12-17)31-22(23(18)25)10-14-5-8-19-21(9-14)29-13-28-19/h2-12H,13H2,1H3/b22-10-
• InChIKey: AZVQAIZQUIVFMO-YVNNLAQVSA-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-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164273592
• PubChem CID: 16407680

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.329272
• LogD (pH = 7.4): 4.329272
• Log P: 4.329272
• Molar Refractivity: 111.0793 cm^3
• Polarizability: 42.426292 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds