3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 183912
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(=O)/C=C/c1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H22O6/c1-2-22-27(19-9-12-23-25(16-19)32-15-14-31-23)28(30)21-11-10-20(17-24(21)34-22)33-26(29)13-8-18-6-4-3-5-7-18/h3-13,16-17H,2,14-15H2,1H3/b13-8+
• InChIKey: GZMVFZDNMILKNA-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164239822
• PubChem CID: 1322167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7753224
• LogD (pH = 7.4): 5.7753224
• Log P: 5.7753224
• Molar Refractivity: 128.5893 cm^3
• Polarizability: 48.948437 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds