ethyl 2-[(5-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 185163
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12c(=O)cc(oc1cc(cc2OC)OC(C(=O)OCC)C)c1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C21H20O6/c1-4-25-21(23)13(2)26-15-10-18(24-3)20-16(22)12-17(27-19(20)11-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
• InChIKey: SBWFJSUMLJKJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(5-methoxy-4-oxo-2-phenylchromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164241073
• PubChem CID: 3603740

CALCULATED PROPERTIES

• Acid pKa: 15.346234
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.201492
• LogD (pH = 7.4): 3.201492
• Log P: 3.201492
• Molar Refractivity: 99.9938 cm^3
• Polarizability: 38.449768 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds