2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 201555
• Molecular Formular: C24H16O6
• Molecular Mass: 400.38024
• Monoisotopic Mass: 400.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C24H16O6/c1-14-22(15-5-3-2-4-6-15)23(25)18-9-8-17(12-20(18)29-14)30-24(26)16-7-10-19-21(11-16)28-13-27-19/h2-12H,13H2,1H3
• InChIKey: LBCLEYQVZKUDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenylchromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164257465
• PubChem CID: 1760349

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.82431
• LogD (pH = 7.4): 4.82431
• Log P: 4.82431
• Molar Refractivity: 109.1291 cm^3
• Polarizability: 41.728874 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds