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

• ChemBase ID: 182398
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)[O-])c1cc2c(OCCO2)cc1.[NH3+]CC
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCCO2)C.CC[NH3+]
• InChI: InChI=1S/C22H20O7.C2H7N/c1-3-13-8-15-18(10-17(13)28-11-20(23)24)29-12(2)21(22(15)25)14-4-5-16-19(9-14)27-7-6-26-16;1-2-3/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,23,24);2-3H2,1H3
• InChIKey: YWUUTHDNPBDWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238308
• PubChem CID: 52993245

CALCULATED PROPERTIES

• Acid pKa: 3.2386143
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0901337
• LogD (pH = 7.4): -0.10732151
• Log P: 3.3310757
• Molar Refractivity: 115.5438 cm^3
• Polarizability: 39.831715 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