1-[4-ethyl-5-(4-methoxyphenyl)hex-5-en-3-yl]-4-methoxybenzene

• ChemBase ID: 168430
• Molecular Formular: C22H28O2
• Molecular Mass: 324.45652
• Monoisotopic Mass: 324.20893014
• SMILES: c1c(ccc(c1)C(C(C(=C)c1ccc(cc1)OC)CC)CC)OC
• Canonical SMILES: COc1ccc(cc1)C(=C)C(C(c1ccc(cc1)OC)CC)CC
• InChI: InChI=1S/C22H28O2/c1-6-21(16(3)17-8-12-19(23-4)13-9-17)22(7-2)18-10-14-20(24-5)15-11-18/h8-15,21-22H,3,6-7H2,1-2,4-5H3
• InChIKey: DSVIJUQMZBIDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethyl-5-(4-methoxyphenyl)hex-5-en-3-yl]-4-methoxybenzene
• IUPAC Traditional name: 1-[4-ethyl-5-(4-methoxyphenyl)hex-5-en-3-yl]-4-methoxybenzene
• Synonyms: 1,1'-(1,2-Diethyl-3-methylene-1,3-propanediyl)bis[4-methoxy-benzene]; 3-Ethyl-2,4-bis(p-methoxyphenyl)-1-hexene

Database IDs

• CAS Number: 131-88-4
• PubChem SID: 162262562
• PubChem CID: 71316542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1801167
• LogD (pH = 7.4): 6.1801167
• Log P: 6.1801167
• Molar Refractivity: 100.5489 cm^3
• Polarizability: 39.504116 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - E900040

Benzestrol (B203550) derivative.