4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(2H3)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol

• ChemBase ID: 167804
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccc(cc1)O)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C25H27NO3/c1-3-24(18-4-10-21(27)11-5-18)25(19-6-12-22(28)13-7-19)20-8-14-23(15-9-20)29-17-16-26-2/h4-15,26-28H,3,16-17H2,1-2H3/b25-24-
• InChIKey: JYBJJTCUEOUMEV-IZHYLOQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(^2H₃)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(^2H₃)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol
• Synonyms: (E/Z)-4’-Hydroxy Endoxifen-d3; (E/Z)-4,4'-Dihydroxy-N-desmethyl Tamoxifen-d3

Database IDs

• CAS Number: 1246832-93-8
• PubChem SID: 162261937
• PubChem CID: 71316239

CALCULATED PROPERTIES

• Acid pKa: 8.935458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1988993
• LogD (pH = 7.4): 3.3388212
• Log P: 4.5029316
• Molar Refractivity: 127.0979 cm^3
• Polarizability: 45.75052 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D452702

A labelled Tamoxifen analog.