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Molecule
Estilbin MCO
CAS: 56-53-1 · C18H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-53-1
- Molecular Formula
- C18H20O2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
56-53-1
SMILES
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
RGLYKWWBQGJZGM-ISLYRVAYSA-N
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+
Names and Synonyms
- Estilbin MCO Synonym
- Estrobene Synonym
- Estrosyn Synonym
- Fonatol Synonym
- Grafestrol Synonym
- Hi-Bestrol Synonym
- Microest Synonym
- Milestrol Synonym
- Oestrogenine Synonym
- Oestromenin Synonym
- Oestromensyl Synonym
- Palestrol Synonym
- Serral Synonym
- Sexocretin Synonym
- Sibol Synonym
- Stil Synonym
- Stilbestrol Synonym
- Stilbetin Synonym
- Stilboestroform Synonym
- Stilboestrol Synonym
- Stilkap Synonym
- Stil-Rol Synonym
- Synthoestrin Synonym
- Syntofolin Synonym
- trans-Diethylstilbestrol Synonym
- Diethylstilbestrol Synonym
- Stilboefral Synonym
- α,α′-Diethyl-4,4′-stilbenediol Synonym
- Dawe's destrol solution Synonym
- 4,4′-Dihydroxy-α,β-diethylstilbene Synonym
- Bufon Synonym
- Antigestil Synonym
- Neo-Oestranol I Synonym
- Distilbene Synonym
- Iscovesco Synonym
- Synestrin Synonym
- (E)-4,4′-(1,2-Diethyl-1,2-ethenediyl)bisphenol Synonym
- α,α′-Diethylstilbenediol Synonym
- Dawe's destrol Synonym
- DiBestrol 2 Premix Synonym
- Rumestrol 2 Synonym
- Rumestrol 1 Synonym
- Diethylstilbestrol Synonym
- Phenol, 4,4′-[(1E)-1,2-diethyl-1,2-ethenediyl]bis- Synonym
- 4,4′-Stilbenediol, α,α′-diethyl-, (E)- Synonym
- Phenol, 4,4′-(1,2-diethyl-1,2-ethenediyl)bis-, (E)- Synonym
- 4,4′-Stilbenediol, α,α′-diethyl-, trans- Synonym
- 4,4′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[phenol] Synonym
- Bio-des Synonym
- Comestrol Synonym
- Cyren A Synonym
- DEB Synonym
- DES Synonym
- Di-Estryl Synonym
- trans-α,α′-Diethyl-4,4′-stilbenediol Synonym
- Domestrol Synonym
- 4,4′-Dihydroxydiethylstilbene Synonym
- Cyren Synonym
- Synthofolin Synonym
- Pabestrol Synonym
- Estromenin Synonym
- Menostilbeen Synonym
- Agostilben Synonym
- DES (synthetic estrogen) Synonym
- trans-4,4′-Dihydroxy-α,β-diethylstilbene Synonym
- (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene Synonym
- (E)-Diethylstilbestrol Synonym
- Vagestrol Synonym
- Oestromon Synonym
- NSC 3070 Synonym
- Bertrol Synonym
- trans-α,α′-Diethyl-4,4′-dihydroxystilbene Synonym
- Estrogenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.356 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(=C(C2=CC=C(O)C=C2)CC)CC | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N | CAS Common Chemistry |
| Melting Point | 169-172 °C | CAS Common Chemistry |
| Name | Diethylstilbestrol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.828600000000005 | RDKit |
| 4.8286 | RDKit | |
| Molar Refractivity | 83.60960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 268.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 268.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20O2.
