ethyl 5-(7-ethoxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase ID: 181061
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)cc(o2)C(=O)OCC
• InChI: InChI=1S/C22H18O6/c1-3-25-15-6-7-16-19(11-15)27-12-17(21(16)23)13-5-8-18-14(9-13)10-20(28-18)22(24)26-4-2/h5-12H,3-4H2,1-2H3
• InChIKey: HHDQNKZOROQVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(7-ethoxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-(7-ethoxy-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164236971
• PubChem CID: 1745211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9761145
• LogD (pH = 7.4): 3.9761145
• Log P: 3.9761145
• Molar Refractivity: 102.4445 cm^3
• Polarizability: 40.27793 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