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Molecule
(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
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Basic Information
- CAS Registry Number
- 879562-26-2
- Molecular Formula
- C29H28N6O5
- Molecular Mass
- 540.58 g/mol
Identifiers
CAS Registry Number
879562-26-2
SMILES
C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCc1oc(=O)oc1C
InChI Key
PSFJJUXSEHXDFN-UHFFFAOYSA-N
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)
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 Systematic Name
- 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 Synonym
- 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 Synonym
- (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 Synonym
- (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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.58 g/mol | CAS Common Chemistry |
| 540.5800000000002 g/mol | RDKit | |
| 543.604 g/mol | chempirical lib | |
| 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 |
| 9 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 141.93 Ų | RDKit |
| 134.94 Ų | chempirical lib | |
| LogP | 4.975720000000004 | RDKit |
| 4.9757 | RDKit | |
| Molar Refractivity | 146.18219999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2414 | RDKit |
| Exact Mass | 540.212117996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
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 = 540.58 g/mol. Edit any field — others recompute live.
