methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 201588
• Molecular Formular: C22H20O8
• Molecular Mass: 412.3894
• Monoisotopic Mass: 412.1158176
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H20O8/c1-4-27-19(23)12-28-16-9-10-17-18(11-16)29-13(2)21(20(17)24)30-15-7-5-14(6-8-15)22(25)26-3/h5-11H,4,12H2,1-3H3
• InChIKey: DWPHLBPUKCMCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164257498
• PubChem CID: 1760480

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2550724
• LogD (pH = 7.4): 3.2550724
• Log P: 3.2550724
• Molar Refractivity: 107.4253 cm^3
• Polarizability: 41.01515 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds