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

• ChemBase ID: 201134
• Molecular Formular: C23H14O6
• Molecular Mass: 386.35366
• Monoisotopic Mass: 386.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C23H14O6/c24-22-17-8-7-16(11-20(17)26-12-18(22)14-4-2-1-3-5-14)29-23(25)15-6-9-19-21(10-15)28-13-27-19/h1-12H,13H2
• InChIKey: CCXIXHCTLXFRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257044
• PubChem CID: 1759120

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.622237
• LogD (pH = 7.4): 4.622237
• Log P: 4.622237
• Molar Refractivity: 103.31 cm^3
• Polarizability: 39.891132 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