1-[(E)-2-chloro-1,2-diphenylethenyl]-4-[2-(diethyl-oxo-$l^{5}-azanyl)ethoxy]benzene

• ChemBase ID: 164819
• Molecular Formular: C26H28ClNO2
• Molecular Mass: 421.95902
• Monoisotopic Mass: 421.18085682
• SMILES: c1cc(ccc1/C(=C(\c1ccccc1)/Cl)/c1ccccc1)OCC[N+]([O-])(CC)CC
• Canonical SMILES: CC[N+](CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)(CC)[O-]
• InChI: InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
• InChIKey: PGHWCZITRQNIPM-OCEACIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-[2-(diethyl-oxo-$l^{5}-azanyl)ethoxy]benzene
• IUPAC Traditional name: 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-[2-(diethyl-oxo-$l^{5}-azanyl)ethoxy]benzene
• Synonyms: 2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-ethanamine N-Oxide; Clomifenoxide; Clomiphene N-Oxide

Database IDs

• CAS Number: 97642-74-5
• PubChem SID: 162258953
• PubChem CID: 9979613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.350484
• LogD (pH = 7.4): 5.3505616
• Log P: 5.3505626
• Molar Refractivity: 135.8061 cm^3
• Polarizability: 48.315716 Å^3
• Polar Surface Area: 36.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C587040

A metabolite of Clomiphene (C587025).

REFERENCES

• Ruenitz, P.C. et al.: Drug Metab. Disp., 13, 582 (1985)
• Palopoli, F.P., J. Med. Chem., 10, 84 (1985)
• Ernst., et al.: J. Pharm. Sci., 65, 148 (1985)
• Baustian, C.L., et al.: Pharm. Biomed. Anal., 4, 237 (1985)