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

• ChemBase ID: 167806
• Molecular Formular: C26H29NO3
• Molecular Mass: 403.51336
• Monoisotopic Mass: 403.21474379
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
• InChI: InChI=1S/C26H29NO3/c1-4-25(19-5-11-22(28)12-6-19)26(20-7-13-23(29)14-8-20)21-9-15-24(16-10-21)30-18-17-27(2)3/h5-16,28-29H,4,17-18H2,1-3H3
• InChIKey: IDGYIEFKHBMNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-hydroxyphenyl)but-1-en-1-yl)phenol
• IUPAC Traditional name: 4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-hydroxyphenyl)but-1-en-1-yl)phenol
• Synonyms: (E)-4,4'-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-ethyl-1,2-ethenediyl]bisphenol; (E/Z)-4,4'-Dihydroxy Tamoxifen

Database IDs

• PubChem SID: 162261939
• PubChem CID: 46885975

CALCULATED PROPERTIES

• Acid pKa: 9.194057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6827857
• LogD (pH = 7.4): 4.363026
• Log P: 5.2472816
• Molar Refractivity: 132.3926 cm^3
• Polarizability: 47.59654 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D452710

A Tamoxifen analog. A triphenylalkene derivative.