2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoyl}-1-benzothiophen-6-ol

• ChemBase ID: 163353
• Molecular Formular: C34H41NO4SSi
• Molecular Mass: 587.84414
• Monoisotopic Mass: 587.25255633
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)O
• Canonical SMILES: Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C34H41NO4SSi/c1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35/h9-18,23,36H,6-8,19-22H2,1-5H3
• InChIKey: YYSIXGNGLSNJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol
• IUPAC Traditional name: 2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol
• Synonyms: [2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]phenyl]-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone-d4; 4'-tert-Butyldimethylsilyl-6-hydroxy Raloxifene-d4; 4’-tert-Butyldimethylsilyl-6-hydroxy Raloxifene-d4; 6-Hydroxy-4'-tert-butyldimethylsylyl Raloxifene-d4

Database IDs

• CAS Number: 1189422-34-1
• PubChem SID: 162257488
• PubChem CID: 45039402

CALCULATED PROPERTIES

• Acid pKa: 9.413159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.04774
• LogD (pH = 7.4): 6.8295226
• Log P: 7.3525686
• Molar Refractivity: 165.3281 cm^3
• Polarizability: 68.78627 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H824625

An intermediate in the synthesis for the metabolite of Raloxifene, a nonsteroidal estrogen receptor mixed agonist/antagonist.

Toronto Research Chemicals - B691337

Labelled, protected Raloxifene.