2-methoxyethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 190752
• Molecular Formular: C19H22O7
• Molecular Mass: 362.37378
• Monoisotopic Mass: 362.13655304
• SMILES: c1(c(oc2c1cc(cc2)OC/C=C/C(=O)OCC)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC/C=C/C(=O)OCC)cc2
• InChI: InChI=1S/C19H22O7/c1-4-23-17(20)6-5-9-24-14-7-8-16-15(12-14)18(13(2)26-16)19(21)25-11-10-22-3/h5-8,12H,4,9-11H2,1-3H3/b6-5+
• InChIKey: DEIJPBJQINKRDE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 5-{[(2E)-4-ethoxy-4-oxobut-2-en-1-yl]oxy}-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246662
• PubChem CID: 5915367

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0241842
• LogD (pH = 7.4): 3.0241842
• Log P: 3.0241842
• Molar Refractivity: 95.5768 cm^3
• Polarizability: 37.549267 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds