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

• ChemBase ID: 182590
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C
• InChI: InChI=1S/C21H20O6/c1-4-24-21(23)14(3)25-16-10-11-17-18(12-16)26-13(2)20(19(17)22)27-15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3
• InChIKey: GIBGXRRVIKTXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238500
• PubChem CID: 5199815

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8203597
• LogD (pH = 7.4): 3.8203597
• Log P: 3.8203597
• Molar Refractivity: 99.8939 cm^3
• Polarizability: 38.38052 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