propan-2-yl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199354
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O7/c1-13(2)28-20(23)12-27-15-8-9-16-18(11-15)29-19(21(16)24)10-14-6-5-7-17(25-3)22(14)26-4/h5-11,13H,12H2,1-4H3/b19-10-
• InChIKey: KSVUQCSOFNHEBI-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255264
• PubChem CID: 1755127

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1265209
• LogD (pH = 7.4): 3.1265209
• Log P: 3.1265209
• Molar Refractivity: 106.457 cm^3
• Polarizability: 40.989162 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds