ethanaminium 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184457
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)[O-])c1cc2c(OCO2)cc1.[NH3+]CC
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCO2)C.CC[NH3+]
• InChI: InChI=1S/C22H20O7.C2H7N/c1-3-4-13-7-15-18(9-17(13)26-10-20(23)24)29-12(2)21(22(15)25)14-5-6-16-19(8-14)28-11-27-16;1-2-3/h5-9H,3-4,10-11H2,1-2H3,(H,23,24);2-3H2,1H3
• InChIKey: IWEWTELLTFMKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethanaminium 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethylammonium 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240367
• PubChem CID: 52993371

CALCULATED PROPERTIES

• Acid pKa: 3.3249912
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7266322
• LogD (pH = 7.4): 0.46505865
• Log P: 3.8857453
• Molar Refractivity: 114.9543 cm^3
• Polarizability: 39.829067 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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