(2E)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butan-1-one

• ChemBase ID: 168518
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c1c(ccc(c1)/C=C(/C(=O)c1ccc(cc1)OC)\CC)OC
• Canonical SMILES: COc1ccc(cc1)/C=C(/C(=O)c1ccc(cc1)OC)\CC
• InChI: InChI=1S/C19H20O3/c1-4-15(13-14-5-9-17(21-2)10-6-14)19(20)16-7-11-18(22-3)12-8-16/h5-13H,4H2,1-3H3/b15-13+
• InChIKey: RIAYGXNEKYIZQL-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butan-1-one
• IUPAC Traditional name: (2E)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butan-1-one
• Synonyms: 1-(4-Methoxyphenyl)-2-[(4-methoxyphenyl)methylene]-1-butanone; NSC 6848; α-Ethyl-4,4'-dimethoxychalcone

Database IDs

• CAS Number: 90-92-6
• PubChem SID: 162262650
• PubChem CID: 5354347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.415102
• LogD (pH = 7.4): 4.415102
• Log P: 4.415102
• Molar Refractivity: 88.7615 cm^3
• Polarizability: 34.058773 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E916600

Benzestrol (B203550) derivative with estrogenic activity.

REFERENCES

• Stuart, A. et al.; J. Am. Chem. Soc. 67, 1475 (1945)