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Molecule
Phenol, 4,4′-(1,2-Diethylidene-1,2-Ethanediyl)Bis-, 1,1′-Diacetate
CAS: 84-19-5 · C22H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-19-5
- Molecular Formula
- C22H22O4
- Molecular Mass
- 350.41 g/mol
Identifiers
CAS Registry Number
84-19-5
SMILES
CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
InChI Key
YWLLGDVBTLPARJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
Names and Synonyms
- Phenol, 4,4′-(1,2-Diethylidene-1,2-Ethanediyl)Bis-, 1,1′-Diacetate Synonym
- Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, 1,1′-diacetate Synonym
- Phenol, 4,4′-(diethylideneethylene)di-, diacetate Synonym
- Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, diacetate Synonym
- 3,4-Bis(p-acetoxyphenyl)-2,4-hexadiene Synonym
- Dienestrol diacetate Synonym
- Farmacyrol Synonym
- Retalon-Oral Synonym
- Lipamone Synonym
- NSC 81279 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.41 g/mol | CAS Common Chemistry |
| 350.4140000000001 g/mol | RDKit | |
| 350.414 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(=CC)C(=CC)C2=CC=C(OC(=O)C)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWLLGDVBTLPARJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-, 1,1′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 5.044000000000004 | RDKit |
| 5.044 | RDKit | |
| Molar Refractivity | 102.80400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 350.15180918399994 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 |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 350.41 g/mol. Edit any field — others recompute live.
