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Diethylstilbestrol
CAS: 56-53-1 | C18H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-53-1
Molecular Formula:
C18H20O2
Molecular Weight:
268.356 g/mol
Names and Synonyms:
Diethylstilbestrol
Phenol, 4,4′-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-
4,4′-Stilbenediol, α,α′-diethyl-, (E)-
Phenol, 4,4′-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
4,4′-Stilbenediol, α,α′-diethyl-, trans-
4,4′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[phenol]
Bio-des
Comestrol
Cyren A
DEB
DES
Di-Estryl
trans-α,α′-Diethyl-4,4′-stilbenediol
Domestrol
Estilbin MCO
Estrobene
Estrosyn
Fonatol
Grafestrol
Hi-Bestrol
Microest
Milestrol
Oestrogenine
Oestromenin
Oestromensyl
Palestrol
Serral
Sexocretin
Sibol
Stil
Stilbestrol
Stilbetin
Stilboestroform
Stilboestrol
Stilkap
Stil-Rol
Synthoestrin
Syntofolin
trans-Diethylstilbestrol
Diethylstilbestrol
Stilboefral
α,α′-Diethyl-4,4′-stilbenediol
Dawe's destrol solution
4,4′-Dihydroxy-α,β-diethylstilbene
Bufon
Antigestil
Neo-Oestranol I
Distilbene
Iscovesco
Synestrin
(E)-4,4′-(1,2-Diethyl-1,2-ethenediyl)bisphenol
α,α′-Diethylstilbenediol
Dawe's destrol
DiBestrol 2 Premix
Rumestrol 2
Rumestrol 1
4,4′-Dihydroxydiethylstilbene
Cyren
Synthofolin
Pabestrol
Estromenin
Menostilbeen
Agostilben
DES (synthetic estrogen)
trans-4,4′-Dihydroxy-α,β-diethylstilbene
(E)-3,4-Bis(4-hydroxyphenyl)-3-hexene
(E)-Diethylstilbestrol
Vagestrol
Oestromon
NSC 3070
Bertrol
trans-α,α′-Diethyl-4,4′-dihydroxystilbene
Estrogenine
Identifiers:
SMILES:
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 268.36 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1)C(=C(C2=CC=C(O)C=C2)CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ None | Legacy Database |
| cas-inchi-key | InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N None | Legacy Database |
| cas-melting-point | 169-172 °C None | Legacy Database |
| cas-name | Diethylstilbestrol None | Legacy Database |
| LogP | 4.828600000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 268.356 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 268.14632988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 83.60960000000004 | RDKit |
