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Molecule
Ethyl 2-Ethoxy-1-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate
CAS: 139481-58-6 · C26H24N6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139481-58-6
- Molecular Formula
- C26H24N6O3
- Molecular Mass
- 468.52 g/mol
Identifiers
CAS Registry Number
139481-58-6
SMILES
CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChI Key
BCPWNYREAURMOP-UHFFFAOYSA-N
InChI
InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
Names and Synonyms
- Ethyl 2-Ethoxy-1-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate Systematic Name
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, ethyl ester Synonym
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, ethyl ester Synonym
- Ethyl 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.52 g/mol | CAS Common Chemistry |
| 468.5170000000001 g/mol | RDKit | |
| 468.517 g/mol | RDKit | |
| 470.533 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=BCPWNYREAURMOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 107.81000000000002 Ų | RDKit |
| 107.81 Ų | RDKit | |
| 108.64 Ų | chempirical lib | |
| LogP | 4.507100000000003 | RDKit |
| 4.5071 | RDKit | |
| Molar Refractivity | 131.0102 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| Exact Mass | 468.1909886280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 468.52 g/mol. Edit any field — others recompute live.
