ethyl 2-{[3-(1-benzofuran-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 182606
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H18O6/c1-3-25-20(23)12-26-15-8-9-16-18(11-15)27-13(2)21(22(16)24)19-10-14-6-4-5-7-17(14)28-19/h4-11H,3,12H2,1-2H3
• InChIKey: AAMQICXZMFUTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(1-benzofuran-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(1-benzofuran-2-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164238516
• PubChem CID: 1548606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4417796
• LogD (pH = 7.4): 3.4417796
• Log P: 3.4417796
• Molar Refractivity: 102.3434 cm^3
• Polarizability: 40.297573 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds