ethyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 190647
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OCC)C)C)C
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H20O5/c1-6-20-17(19)12(5)21-14-8-7-13-9(2)10(3)16(18)22-15(13)11(14)4/h7-8,12H,6H2,1-5H3
• InChIKey: PPQRQYVBZHKWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164246557
• PubChem CID: 2851192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3835044
• LogD (pH = 7.4): 3.3835044
• Log P: 3.3835044
• Molar Refractivity: 81.7883 cm^3
• Polarizability: 31.813522 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds