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

• ChemBase ID: 183710
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)[O-])c1cc2c(OCCO2)cc1.[NH3+]CC
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)[O-])occ(c2=O)c1ccc2c(c1)OCCO2.CC[NH3+]
• InChI: InChI=1S/C21H18O7.C2H7N/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16;1-2-3/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23);2-3H2,1H3
• InChIKey: DAGDGBNCFQSWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239620
• PubChem CID: 52993324

CALCULATED PROPERTIES

• Acid pKa: 3.1412044
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7966798
• LogD (pH = 7.4): -0.3262219
• Log P: 3.129003
• Molar Refractivity: 109.7247 cm^3
• Polarizability: 37.99968 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (C2H5)NH3+
• Classification: Derivatives & analogs of Natural Compounds