(2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine

• ChemBase ID: 179860
• Molecular Formular: C26H28ClNO
• Molecular Mass: 405.95962
• Monoisotopic Mass: 405.1859422
• SMILES: C(=C(\c1ccccc1)/Cl)(\c1ccc(cc1)OCCN(CC)CC)/c1ccccc1
• Canonical SMILES: CCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC
• InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(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: GKIRPKYJQBWNGO-OCEACIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine
• IUPAC Traditional name: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine
• Synonyms: Cisclomiphene; Clomifene; Enclomifene

Database IDs

• CAS Number: 15690-57-0
• PubChem SID: 164235770
• PubChem CID: 1548953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1481478
• LogD (pH = 7.4): 4.573795
• Log P: 6.474938
• Molar Refractivity: 133.7612 cm^3
• Polarizability: 48.233112 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Estrogen antagonist; Gonadotrophin inhibitor

Product Information

• Application(s): Antiestrogenic; Gonad stimulant

REFERENCES

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