4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

• ChemBase ID: 167244
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C24H23N3O2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(28)13-9-19)20-10-14-22(15-11-20)29-17-16-26-27-25/h3-15,28H,2,16-17H2,1H3/b24-23-
• InChIKey: BCHPNTIJLIFVLF-VHXPQNKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1Z)-1-[4-(2-azidoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol
• Synonyms: 4-[1-[4-(2-Azidoethoxy)phenyl]-2-phenyl-1-buten-1-yl]phenol; (E/Z)-N,N-Didesmethyl-4-hydroxy Tamoxifen 2'-Azide

Database IDs

• CAS Number: 1331643-32-3
• PubChem SID: 162261377
• PubChem CID: 71316031

CALCULATED PROPERTIES

• Acid pKa: 9.351571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.045148
• LogD (pH = 7.4): 6.0404096
• Log P: 6.1592546
• Molar Refractivity: 124.9774 cm^3
• Polarizability: 44.012093 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D441125

Intermediate in the preparation of Tamoxifen metabolites.