(2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine hydrochloride

• ChemBase ID: 166394
• Molecular Formular: C32H33Cl2NO2
• Molecular Mass: 534.51592
• Monoisotopic Mass: 533.18883466
• SMILES: c1cc(ccc1OCCNC)/C(=C(/CCCl)\c1ccccc1)/c1ccc(cc1)OCc1ccccc1.Cl
• Canonical SMILES: ClCC/C(=C(/c1ccc(cc1)OCCNC)\c1ccc(cc1)OCc1ccccc1)/c1ccccc1.Cl
• InChI: InChI=1S/C32H32ClNO2.ClH/c1-34-22-23-35-29-16-12-27(13-17-29)32(31(20-21-33)26-10-6-3-7-11-26)28-14-18-30(19-15-28)36-24-25-8-4-2-5-9-25;/h2-19,34H,20-24H2,1H3;1H/b32-31+
• InChIKey: WXWVBZSEURSCSH-MRRLHAJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine hydrochloride
• Synonyms: 2-[4-[4-Chloro-2-phenyl-1-[4-(phenylmethoxy)phenyl]-1-butenyl]phenoxy]-N-methyl-ethanamine Hydrochloride; N-Desmethyl 4-Benzyloxy Toremifene Hydrochloride

Database IDs

• CAS Number: 176671-80-0
• PubChem SID: 162260527
• PubChem CID: 71315718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.279223
• LogD (pH = 7.4): 5.3703423
• Log P: 7.452889
• Molar Refractivity: 159.1916 cm^3
• Polarizability: 58.49171 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D291080

Toremifene (T547500) derivative. A triphenylalkene derivative with anti-estrogenic, and anti-tumor properties.