2-ethoxyethyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189535
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCOCC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCOCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C22H22O7/c1-3-25-9-10-26-21(23)14-27-16-7-8-18-19(12-16)28-13-20(22(18)24)29-17-6-4-5-15(2)11-17/h4-8,11-13H,3,9-10,14H2,1-2H3
• InChIKey: PSMYWICVLIUEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245445
• PubChem CID: 1562096

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5159686
• LogD (pH = 7.4): 3.5159686
• Log P: 3.5159686
• Molar Refractivity: 105.6656 cm^3
• Polarizability: 40.857544 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds