1-(2-chloroethoxy)-4-[(1Z)-diphenyl(2H5)but-1-en-1-yl]benzene

• ChemBase ID: 164278
• Molecular Formular: C24H23ClO
• Molecular Mass: 362.89182
• Monoisotopic Mass: 362.14374304
• SMILES: c1cc(ccc1)/C(=C(/c1ccccc1)\CC)/c1ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1
• InChI: InChI=1S/C24H23ClO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18H2,1H3/b24-23-
• InChIKey: GWAJMDNEUFHRBV-VHXPQNKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]benzene
• IUPAC Traditional name: 1-(2-chloroethoxy)-4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]benzene
• Synonyms: (E/Z)-1-(2-Chloroethoxy)-4-(1,2-diphenyl-1-butenyl-3,3,4,4,4-d5)benzene; (E/Z)-1-[4-(2-Chloroethoxyphenyl]-1,2-diphenyl-1-butene-4,4,5,5,5-d5; (Z)-1-(2-Chloroethoxy)-4-(1,2-diphenyl-1-butenyl-3,3,4,4,4-d5)benzene; (Z)-1-[4-(2-Chloroethoxyphenyl]-1,2-diphenyl-1-butene-4,4,5,5,5-d5

Database IDs

• CAS Number: 157738-49-3
• PubChem SID: 162258413
• PubChem CID: 10338990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9970675
• LogD (pH = 7.4): 6.9970675
• Log P: 6.9970675
• Molar Refractivity: 119.755 cm^3
• Polarizability: 43.016502 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Ethanol; Methanol
• Apperance: White Cyrstalline Solid
• Melting Point: 103-105°C

DETAILS

Toronto Research Chemicals - C365782

Intermediate in the prepration of labelled Tamoxifen derivatives.

Toronto Research Chemicals - C365777

Intermediate in the prepration of labelled Tamoxifen derivatives.