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

• ChemBase ID: 218524
• Molecular Formular: C25H16O6
• Molecular Mass: 412.39094
• Monoisotopic Mass: 412.09468823
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H16O6/c26-24(11-7-16-4-2-1-3-5-16)30-18-8-9-19-21(14-18)31-23(25(19)27)13-17-6-10-20-22(12-17)29-15-28-20/h1-14H,15H2/b11-7+,23-13-
• InChIKey: BRTDUYLISJTEIZ-ORSAQNTLSA-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 (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164274434
• PubChem CID: 16408484

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.025534
• LogD (pH = 7.4): 5.025534
• Log P: 5.025534
• Molar Refractivity: 114.3618 cm^3
• Polarizability: 43.427277 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds