propan-2-yl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 198739
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C23H22O6/c1-15(2)28-22(24)14-27-17-11-12-18-21(13-17)29-20(23(18)25)10-6-8-16-7-4-5-9-19(16)26-3/h4-13,15H,14H2,1-3H3/b8-6+,20-10-
• InChIKey: CEIDYMOUFKUDFM-RQIKSRJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164254649
• PubChem CID: 1753370

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8114078
• LogD (pH = 7.4): 3.8114078
• Log P: 3.8114078
• Molar Refractivity: 110.3124 cm^3
• Polarizability: 41.887974 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds