2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol

• ChemBase ID: 166646
• Molecular Formular: C28H27NO4S
• Molecular Mass: 473.58328
• Monoisotopic Mass: 473.16607935
• SMILES: c1(c(ccc2c1sc(c2)c1ccc(cc1)O)O)C(=O)c1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)c1cc2c(s1)c(c(cc2)O)C(=O)c1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C28H27NO4S/c30-22-9-4-19(5-10-22)25-18-21-8-13-24(31)26(28(21)34-25)27(32)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
• InChIKey: JQIHKQGGHCMOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol
• Synonyms: [6-Hydroxy-2-(4-hydroxyphenyl)-benzo[b]thien-7-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifene Impurity C; [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-7-yl](4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone; 3-Des[4-(2-Piperidinyl)ethoxy]benzoyl-7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene

Database IDs

• PubChem SID: 162260779
• PubChem CID: 71315811

CALCULATED PROPERTIES

• Acid pKa: 7.5879984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2647643
• LogD (pH = 7.4): 5.886403
• Log P: 6.0055823
• Molar Refractivity: 135.48 cm^3
• Polarizability: 54.705227 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D297050

Am impurity of the nonsteroidal, selective estrogen receptor modulator (SERM), Raloxifene (R100000).