3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 189665
• Molecular Formular: C25H20O8
• Molecular Mass: 448.4215
• Monoisotopic Mass: 448.1158176
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H20O8/c1-28-16-5-7-17(8-6-16)32-23-14-31-21-13-18(9-10-19(21)24(23)26)33-25(27)15-4-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3
• InChIKey: XHQXGSZQFSVVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164245575
• PubChem CID: 1181424

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4149303
• LogD (pH = 7.4): 4.4149303
• Log P: 4.4149303
• Molar Refractivity: 118.7079 cm^3
• Polarizability: 45.61543 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds