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

• ChemBase ID: 183958
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1cccc(c1)OC)C)C
• InChI: InChI=1S/C22H22O7/c1-5-26-22(24)14(3)27-17-9-10-18-19(12-17)28-13(2)21(20(18)23)29-16-8-6-7-15(11-16)25-4/h6-12,14H,5H2,1-4H3
• InChIKey: OXFBKAVOSIMSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239868
• PubChem CID: 3717339

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6626885
• LogD (pH = 7.4): 3.6626885
• Log P: 3.6626885
• Molar Refractivity: 106.3571 cm^3
• Polarizability: 40.91593 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