ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59688
• Molecular Formular: C15H16O6
• Molecular Mass: 292.28394
• Monoisotopic Mass: 292.09468823
• SMILES: c12c(c(cc(=O)o2)CC(=O)OCC)ccc(c1OC)OC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C15H16O6/c1-4-20-12(16)7-9-8-13(17)21-14-10(9)5-6-11(18-2)15(14)19-3/h5-6,8H,4,7H2,1-3H3
• InChIKey: WPFQNTRRXWNKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)acetate
• Synonyms: Ethyl (7,8-dimethoxy-2-oxo-2H-chromen-4-yl)acetate

Database IDs

• MDL Number: MFCD13969079
• PubChem SID: 162064451
• PubChem CID: 37966929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3944407
• LogD (pH = 7.4): 1.3944407
• Log P: 1.3944407
• Molar Refractivity: 74.5411 cm^3
• Polarizability: 28.933125 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false