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Molecule
4-Cyanophenyl 4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate
CAS: 83847-14-7 · C23H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83847-14-7
- Molecular Formula
- C23H23NO5
- Molecular Mass
- 393.44 g/mol
Identifiers
CAS Registry Number
83847-14-7
SMILES
C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChI Key
LNEDNZUQKOGNLJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H23NO5/c1-2-22(25)28-16-6-4-3-5-15-27-20-13-9-19(10-14-20)23(26)29-21-11-7-18(17-24)8-12-21/h2,7-14H,1,3-6,15-16H2
Names and Synonyms
- 4-Cyanophenyl 4-[[6-[(1-Oxo-2-Propen-1-Yl)Oxy]Hexyl]Oxy]Benzoate Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-cyanophenyl ester Synonym
- Benzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 4-cyanophenyl ester Synonym
- 4-Cyanophenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate Synonym
- 4-Cyanophenyl-4′-(6-acryloyloxyhexyloxy)benzoate Synonym
- 4-Cyanophenol 4-(6-acryloyloxyhexyloxy)benzoate Synonym
- HCM 020 Synonym
- 4-Cyanophenyl 4-[[6-(acryloyloxy)hexyl]oxy]benzoate Synonym
- 6-[4-(4-Cyanophenoxycarbonyl)phenoxy]hexyl acrylate Synonym
- RM 23 Synonym
- RM 32 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.44 g/mol | CAS Common Chemistry |
| 393.4390000000001 g/mol | RDKit | |
| 393.439 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC(=O)C2=CC=C(OCCCCCCOC(=O)C=C)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NO5/c1-2-22(25)28-16-6-4-3-5-15-27-20-13-9-19(10-14-20)23(26)29-21-11-7-18(17-24)8-12-21/h2,7-14H,1,3-6,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNEDNZUQKOGNLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Cyanophenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.62 Ų | RDKit |
| LogP | 4.445880000000003 | RDKit |
| 4.4459 | RDKit | |
| Molar Refractivity | 107.67650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 393.1576228360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 393.44 g/mol. Edit any field — others recompute live.
