prop-2-en-1-yl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 193824
• Molecular Formular: C24H22O7
• Molecular Mass: 422.42728
• Monoisotopic Mass: 422.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OCC=C)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=CCOC(=O)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22O7/c1-3-7-29-23(25)14-31-20-12-21-17(10-15(20)4-2)24(26)18(13-30-21)16-5-6-19-22(11-16)28-9-8-27-19/h3,5-6,10-13H,1,4,7-9,14H2,2H3
• InChIKey: ZHTZHWTYFREUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164249734
• PubChem CID: 1571263

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.006147
• LogD (pH = 7.4): 4.006147
• Log P: 4.006147
• Molar Refractivity: 112.8194 cm^3
• Polarizability: 43.614063 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