ethyl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 181290
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C20H18O6/c1-3-23-20(22)13(2)25-15-9-10-16-17(11-15)24-12-18(19(16)21)26-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3
• InChIKey: BERMIGFJEXYYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(4-oxo-3-phenoxychromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164237200
• PubChem CID: 3732307

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.618287
• LogD (pH = 7.4): 3.618287
• Log P: 3.618287
• Molar Refractivity: 94.0748 cm^3
• Polarizability: 36.544376 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds