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Viaminate
CAS: 53839-71-7 | C29H37NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53839-71-7
Molecular Formula:
C29H37NO3
Molecular Mass:
447.62 g/mol
Names and Synonyms:
Viaminate
Retinamide, N-[4-(ethoxycarbonyl)phenyl]-
N-[4-(Ethoxycarbonyl)phenyl]retinamide
N-(p-Ethoxycarbonylphenyl)retinamide
Viaminate
Identifiers:
SMILES:
CCOC(=O)c1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChI:
InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.62 g/mol | CAS Common Chemistry |
| 447.6190000000003 g/mol | RDKit | |
| 447.277344044 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)NC(=O)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+ | CAS Common Chemistry |
| InChI Key | InChIKey=VRSMJNVXOITYPE-FSDIUQKZSA-N | CAS Common Chemistry |
| Name | Viaminate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 7.333400000000007 | RDKit |
| Molar Refractivity | 137.15419999999995 | RDKit |
