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

• ChemBase ID: 188052
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)OCC)C)C)c1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1)C
• InChI: InChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3
• InChIKey: VVJLKIWIZRBZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243962
• PubChem CID: 2891973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.121758
• LogD (pH = 7.4): 4.121758
• Log P: 4.121758
• Molar Refractivity: 106.7019 cm^3
• Polarizability: 37.698353 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds