3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid

• ChemBase ID: 232993
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(C(=O)O)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H19NO6/c1-2-21-13-9-11(15(18)19)3-4-12(13)22-10-14(17)16-5-7-20-8-6-16/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
• InChIKey: SQSVKVRFAMTGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• Synonyms: 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD05039664
• PubChem SID: 164288903
• PubChem CID: 5169130

CALCULATED PROPERTIES

• Acid pKa: 4.1261024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8166694
• LogD (pH = 7.4): -2.5101628
• Log P: 0.5721865
• Molar Refractivity: 77.7639 cm^3
• Polarizability: 30.024105 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%