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Molecule
Methyl 1-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-2-Ethoxy-1H-Benzimidazole-7-Carboxylate
CAS: 139481-44-0 · C25H21N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139481-44-0
- Molecular Formula
- C25H21N3O3
- Molecular Mass
- 411.46 g/mol
Identifiers
CAS Registry Number
139481-44-0
SMILES
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChI Key
KSXLHOFDCDKQLH-UHFFFAOYSA-N
InChI
InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
Names and Synonyms
- Methyl 1-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-2-Ethoxy-1H-Benzimidazole-7-Carboxylate Systematic Name
- 1H-Benzimidazole-7-carboxylic acid, 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-, methyl ester Synonym
- Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate Synonym
- Methyl 1-[(2′-cyanobiphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate Synonym
- 1-[(2′-Cyano-1,1′-biphenyl-4-yl)methyl]-2-ethoxy-7-benzimidazolecarboxylic acid methyl ester Synonym
- 3-[(2′-Cyanobiphenyl-4-yl)methyl]-2-ethoxy-3H-benzimidazole-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.46 g/mol | CAS Common Chemistry |
| 411.46100000000007 g/mol | RDKit | |
| 411.461 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)CN3C(=NC=4C=CC=C(C(=O)OC)C43)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KSXLHOFDCDKQLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.14 Ų | RDKit |
| LogP | 4.808580000000004 | RDKit |
| 4.8086 | RDKit | |
| Molar Refractivity | 117.93650000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 411.1582915320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 411.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H21N3O3.
