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(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl 4-(1-Methylethenyl)-2-Propyl-1-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Carboxylate
CAS: 879562-26-2 | C29H28N6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879562-26-2
Molecular Formula:
C29H28N6O5
Molecular Mass:
540.58 g/mol
Names and Synonyms:
(5-Methyl-2-Oxo-1,3-Dioxol-4-Yl)Methyl 4-(1-Methylethenyl)-2-Propyl-1-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Carboxylate
1H-Imidazole-5-carboxylic acid, 4-(1-methylethenyl)-2-propyl-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester
1H-Imidazole-5-carboxylic acid, 4-(1-methylethenyl)-2-propyl-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(1-methylethenyl)-2-propyl-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylate
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-4-(prop-1-en-2-yl)-2-propyl-1H-imidazole-5-carboxylate
Identifiers:
SMILES:
C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCc1oc(=O)oc1C
InChI:
InChI=1S/C29H28N6O5/c1-5-8-24-30-25(17(2)3)26(28(36)38-16-23-18(4)39-29(37)40-23)35(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-7,9-14H,2,5,8,15-16H2,1,3-4H3,(H,31,32,33,34)
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 | 540.58 g/mol | CAS Common Chemistry |
| 540.5800000000002 g/mol | RDKit | |
| 540.212117996 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=C(O1)COC(=O)C2=C(N=C(N2CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5)CCC)C(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H28N6O5/c1-5-8-24-30-25(17(2)3)26(28(36)38-16-23-18(4)39-29(37)40-23)35(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-7,9-14H,2,5,8,15-16H2,1,3-4H3,(H,31,32,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=PSFJJUXSEHXDFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(1-methylethenyl)-2-propyl-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 141.93 Ų | RDKit |
| LogP | 4.975720000000004 | RDKit |
| Molar Refractivity | 146.18219999999982 | RDKit |
