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

• ChemBase ID: 162294
• Molecular Formular: C30H42O11
• Molecular Mass: 578.64788
• Monoisotopic Mass: 578.27271216
• SMILES: c1c(cc(c(c1OCOCC)C(=O)/C=C/c1cc(c(cc1)OCOCC)OCOCC)OCOCC)OCOCC
• Canonical SMILES: CCOCOc1cc(OCOCC)c(c(c1)OCOCC)C(=O)/C=C/c1ccc(c(c1)OCOCC)OCOCC
• InChI: InChI=1S/C30H42O11/c1-6-32-18-37-24-16-28(40-21-35-9-4)30(29(17-24)41-22-36-10-5)25(31)13-11-23-12-14-26(38-19-33-7-2)27(15-23)39-20-34-8-3/h11-17H,6-10,18-22H2,1-5H3/b13-11+
• InChIKey: FXOPQTDPXICDBZ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1076199-13-7
• PubChem SID: 162256429
• PubChem CID: 46780832

CALCULATED PROPERTIES

• Acid pKa: 16.030361
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 5.201636
• LogD (pH = 7.4): 5.201636
• Log P: 5.201636
• Molar Refractivity: 152.201 cm^3
• Polarizability: 59.86342 Å^3
• Polar Surface Area: 109.37 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B433710

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