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

• ChemBase ID: 125645
• Molecular Formular: C26H29NO2
• Molecular Mass: 387.51396
• Monoisotopic Mass: 387.21982917
• SMILES: O(c1ccc(cc1)/C(=C(/c1ccccc1)\CC)/c1ccc(O)cc1)CCN(C)C
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
• InChIKey: TXUZVZSFRXZGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol
• IUPAC Traditional name: afimoxifene
• Synonyms: 4-hydroxytamoxifen; Afimoxifene

Database IDs

• CAS Number: 68392-35-8
• PubChem SID: 162219995
• PubChem CID: 449459; 5352135
• CHEMBL: 489
• Chemspider ID: 395987
• KEGG ID: D06551
• Wikipedia Title: Afimoxifene

CALCULATED PROPERTIES

• Acid pKa: 9.451544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9840212
• LogD (pH = 7.4): 4.6672516
• Log P: 5.694083
• Molar Refractivity: 130.4117 cm^3
• Polarizability: 47.037178 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false