ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

• ChemBase ID: 114694
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C17H16O6/c1-2-22-17(21)11-3-6-13(7-4-11)23-10-16(20)14-8-5-12(18)9-15(14)19/h3-9,18-19H,2,10H2,1H3
• InChIKey: OWTLDMOMHZQGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
• IUPAC Traditional name: ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
• Synonyms: Ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

Database IDs

• MDL Number: MFCD04193731
• PubChem SID: 162099766
• PubChem CID: 664786

CALCULATED PROPERTIES

• Acid pKa: 7.7987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4487886
• LogD (pH = 7.4): 3.3061893
• Log P: 3.450951
• Molar Refractivity: 83.1586 cm^3
• Polarizability: 31.84558 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.906
• Hydrophobicity(logP): 3.601

Product Information

• Purity: 95%; 95+%