(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 209218
• Molecular Formular: C26H16O7
• Molecular Mass: 440.40104
• Monoisotopic Mass: 440.08960285
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/C2=Cc3c(OC2)cccc3)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H16O7/c27-25-19-7-6-18(32-26(28)17-5-8-21-23(11-17)31-14-30-21)12-22(19)33-24(25)10-15-9-16-3-1-2-4-20(16)29-13-15/h1-12H,13-14H2/b24-10-
• InChIKey: OZIDDBQPOCEBOI-VROXFSQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164265128
• PubChem CID: 1785938

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3376546
• LogD (pH = 7.4): 4.3376546
• Log P: 4.3376546
• Molar Refractivity: 119.1933 cm^3
• Polarizability: 45.13724 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds