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Molecule
Methyl 2-Ethoxy-1-[[2′-(5-Oxo-4,5-Dihydro-1,2,4-Oxadiazol-3-Yl)Biphenyl-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate
CAS: 147403-52-9 · C26H22N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147403-52-9
- Molecular Formula
- C26H22N4O5
- Molecular Mass
- 470.49 g/mol
Identifiers
CAS Registry Number
147403-52-9
SMILES
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
InChI Key
PCMXVTVLQVGYLX-UHFFFAOYSA-N
InChI
InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)
Names and Synonyms
- Methyl 2-Ethoxy-1-[[2′-(5-Oxo-4,5-Dihydro-1,2,4-Oxadiazol-3-Yl)Biphenyl-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate Systematic Name
- 1H-Benzimidazole-7-carboxylic acid, 1-[[2′-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1′-biphenyl]-4-yl]methyl]-2-ethoxy-, methyl ester Synonym
- Methyl 2-ethoxy-1-[[2′-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate Synonym
- Methyl 2-ethoxy-1-[[2′-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.49 g/mol | CAS Common Chemistry |
| 470.4850000000001 g/mol | RDKit | |
| 470.485 g/mol | RDKit | |
| Canonical SMILES | O=C1ON=C(N1)C=2C=CC=CC2C=3C=CC(=CC3)CN4C(=NC=5C=CC=C(C(=O)OC)C54)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32) | CAS Common Chemistry |
| InChI Key | InChIKey=PCMXVTVLQVGYLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-ethoxy-1-[[2′-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)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 | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 112.24000000000001 Ų | RDKit |
| 112.24 Ų | RDKit | |
| 101.59 Ų | chempirical lib | |
| LogP | 4.2802000000000024 | RDKit |
| 4.2802 | RDKit | |
| Molar Refractivity | 129.33919999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 470.159019804 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 = 470.49 g/mol. Edit any field — others recompute live.
