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

• ChemBase ID: 201225
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O7/c1-14-23(15-3-6-17(28-2)7-4-15)24(26)19-9-8-18(12-21(19)31-14)32-25(27)16-5-10-20-22(11-16)30-13-29-20/h3-12H,13H2,1-2H3
• InChIKey: MPIXRNVUYONTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257135
• PubChem CID: 1523039

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.666639
• LogD (pH = 7.4): 4.666639
• Log P: 4.666639
• Molar Refractivity: 115.5923 cm^3
• Polarizability: 44.259216 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