propan-2-yl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 209265
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C21H18O7/c1-12(2)27-20(22)10-24-14-4-5-15-17(9-14)28-19(21(15)23)8-13-3-6-16-18(7-13)26-11-25-16/h3-9,12H,10-11H2,1-2H3/b19-8-
• InChIKey: XWUAESCPVDQRRG-UWVJOHFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164265175
• PubChem CID: 1786041

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0650969
• LogD (pH = 7.4): 3.0650969
• Log P: 3.0650969
• Molar Refractivity: 99.2975 cm^3
• Polarizability: 38.43178 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds