tert-butyl 2-{[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 208754
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C24H22O6/c1-24(2,3)30-22(25)14-27-17-8-9-18-20(12-17)29-21(23(18)26)11-15-10-16-6-4-5-7-19(16)28-13-15/h4-12H,13-14H2,1-3H3/b21-11-
• InChIKey: JEVJGLZZICBGDE-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: tert-butyl 2-{[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164264664
• PubChem CID: 1785194

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5731516
• LogD (pH = 7.4): 3.5731516
• Log P: 3.5731516
• Molar Refractivity: 112.746 cm^3
• Polarizability: 43.0015 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds