2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 181938
• Molecular Formular: C26H29NO8
• Molecular Mass: 483.51036
• Monoisotopic Mass: 483.18931689
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)O.N(CCO)CCO
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)occ(c2=O)c1cc2c(o1)cccc2.OCCNCCO
• InChI: InChI=1S/C22H18O6.C4H11NO2/c1-2-5-13-8-15-19(10-18(13)27-12-21(23)24)26-11-16(22(15)25)20-9-14-6-3-4-7-17(14)28-20;6-3-1-5-2-4-7/h3-4,6-11H,2,5,12H2,1H3,(H,23,24);5-7H,1-4H2
• InChIKey: OJNYHNCHQOPTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: diethanolamine; {[3-(1-benzofuran-2-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164237848
• PubChem CID: 16395323

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1179814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7856219
• LogD (pH = 7.4): 0.680771
• Log P: 4.1395636
• Molar Refractivity: 101.2498 cm^3
• Polarizability: 39.969017 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Salt Data: 2,2'-azanediyldiethanol
• Classification: Rare Derivatives of Natural Compounds