ethyl 2-[(2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 181512
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C13H12O5/c1-2-16-13(15)8-17-10-5-3-9-4-6-12(14)18-11(9)7-10/h3-7H,2,8H2,1H3
• InChIKey: ISXXLZFMWXHVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164237422
• PubChem CID: 700750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6063737
• LogD (pH = 7.4): 1.6063737
• Log P: 1.6063737
• Molar Refractivity: 63.6141 cm^3
• Polarizability: 24.553907 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