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

• ChemBase ID: 197075
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC)CC(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C15H16O5/c1-4-19-10-5-6-11-9(2)12(8-14(16)18-3)15(17)20-13(11)7-10/h5-7H,4,8H2,1-3H3
• InChIKey: FOPSJZXZRYONBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252985
• PubChem CID: 907453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9476624
• LogD (pH = 7.4): 1.9476624
• Log P: 1.9476624
• Molar Refractivity: 72.435 cm^3
• Polarizability: 28.217236 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