4-[(1Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenyl(2H5)but-1-en-1-yl]phenol

• ChemBase ID: 164276
• Molecular Formular: C24H23ClO2
• Molecular Mass: 378.89122
• Monoisotopic Mass: 378.13865766
• SMILES: c1cc(ccc1O)/C(=C(/c1ccccc1)\CC)/c1ccc(cc1)OCCCl
• Canonical SMILES: ClCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C24H23ClO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17H2,1H3/b24-23-
• InChIKey: QDLAEGCSWYNGSD-VHXPQNKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020719-27-0
• PubChem SID: 162258411
• PubChem CID: 45038634

CALCULATED PROPERTIES

• Acid pKa: 9.351567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6934414
• LogD (pH = 7.4): 6.6887026
• Log P: 6.693502
• Molar Refractivity: 121.7359 cm^3
• Polarizability: 43.58214 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 120-124°C

DETAILS

Toronto Research Chemicals - C365754

A labelled intermediate in the syntheis of a metabolite of the anti-cancer drug Tamoxifen.