(2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one

• ChemBase ID: 162292
• Molecular Formular: C27H36O10
• Molecular Mass: 520.56874
• Monoisotopic Mass: 520.23084735
• SMILES: c1c(cc(c(c1O)C(=O)/C=C/c1cc(c(cc1)OCOCC)OCOCC)OCOCC)OCOCC
• Canonical SMILES: CCOCOc1cc(O)c(c(c1)OCOCC)C(=O)/C=C/c1ccc(c(c1)OCOCC)OCOCC
• InChI: InChI=1S/C27H36O10/c1-5-30-16-34-21-14-23(29)27(26(15-21)37-19-33-8-4)22(28)11-9-20-10-12-24(35-17-31-6-2)25(13-20)36-18-32-7-3/h9-15,29H,5-8,16-19H2,1-4H3/b11-9+
• InChIKey: LEAKBASVFDDUNJ-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
• Synonyms: 1-[2,4-Bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]-2-propen-1-one; 3-[3,4-Bis(ethoxymethoxy)phenyl]-1-[2-hydroxy-4,6-bis(ethoxymethoxy)phenyl]-2-propen-1-one

Database IDs

• CAS Number: 1076199-11-5
• PubChem SID: 162256427
• PubChem CID: 29974243

CALCULATED PROPERTIES

• Acid pKa: 8.105328
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 5.284741
• LogD (pH = 7.4): 5.2083645
• Log P: 5.2858086
• Molar Refractivity: 137.1171 cm^3
• Polarizability: 53.572113 Å^3
• Polar Surface Area: 111.14 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - B433690

An intermediate for the preparation of (+/-)-Taxifolin.