methyl 4-({[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 191264
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1ccc(C(=O)OC)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H20O6/c1-28-19-9-7-17(8-10-19)22-14-24(26)31-23-13-20(11-12-21(22)23)30-15-16-3-5-18(6-4-16)25(27)29-2/h3-14H,15H2,1-2H3
• InChIKey: JQEZCARPXKDWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164247174
• PubChem CID: 1769582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6291656
• LogD (pH = 7.4): 4.6291656
• Log P: 4.6291656
• Molar Refractivity: 124.6656 cm^3
• Polarizability: 44.325245 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds