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

• ChemBase ID: 192432
• Molecular Formular: C28H20O8
• Molecular Mass: 484.4536
• Monoisotopic Mass: 484.1158176
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2c(c(=O)c(co2)c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C28H20O8/c1-15-26(21-12-17(35-16(2)29)9-11-24(21)34-15)28(31)36-18-8-10-20-25(13-18)33-14-22(27(20)30)19-6-4-5-7-23(19)32-3/h4-14H,1-3H3
• InChIKey: CAXXOOAJLSPPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248342
• PubChem CID: 1332781

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.807278
• LogD (pH = 7.4): 4.807278
• Log P: 4.807278
• Molar Refractivity: 129.1295 cm^3
• Polarizability: 50.52417 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds