ethyl 2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 198530
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)Oc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C21H20O7/c1-4-25-19(22)12-26-14-9-10-15-18(11-14)27-13(2)21(20(15)23)28-17-8-6-5-7-16(17)24-3/h5-11H,4,12H2,1-3H3
• InChIKey: TZCXDWSIIWFQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164254440
• PubChem CID: 1802646

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0939243
• LogD (pH = 7.4): 3.0939243
• Log P: 3.0939243
• Molar Refractivity: 101.8632 cm^3
• Polarizability: 39.08332 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds