ethyl 3-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 196158
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC
• InChI: InChI=1S/C17H20O5/c1-4-20-12-6-7-13-11(3)14(8-9-16(18)21-5-2)17(19)22-15(13)10-12/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: FJNMKUGYSCNGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-ethoxy-4-methyl-2-oxochromen-3-yl)propanoate

Database IDs

• PubChem SID: 164252068
• PubChem CID: 907281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.749039
• LogD (pH = 7.4): 2.749039
• Log P: 2.749039
• Molar Refractivity: 81.7846 cm^3
• Polarizability: 31.887331 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds