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

• ChemBase ID: 195398
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)c1ccccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C27H24O7/c1-4-31-27(29)26(18-10-6-5-7-11-18)33-19-14-15-20-23(16-19)32-17(2)25(24(20)28)34-22-13-9-8-12-21(22)30-3/h5-16,26H,4H2,1-3H3
• InChIKey: FKLXHSUDPGFIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251308
• PubChem CID: 2938832

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0303535
• LogD (pH = 7.4): 5.0303535
• Log P: 5.0303535
• Molar Refractivity: 126.2211 cm^3
• Polarizability: 48.63745 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds