3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 200922
• Molecular Formular: C24H16O7
• Molecular Mass: 416.37964
• Monoisotopic Mass: 416.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16O7/c1-27-16-5-2-14(3-6-16)19-12-28-21-11-17(7-8-18(21)23(19)25)31-24(26)15-4-9-20-22(10-15)30-13-29-20/h2-12H,13H2,1H3
• InChIKey: IUOUKSCMDUOVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164256832
• PubChem CID: 1523037

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4645658
• LogD (pH = 7.4): 4.4645658
• Log P: 4.4645658
• Molar Refractivity: 109.7732 cm^3
• Polarizability: 42.423374 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