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Molecule
Methyl 2-Ethoxy-1-[[2′-(Hydroxyamidino)Biphenyl-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate
CAS: 147403-65-4 · C25H24N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147403-65-4
- Molecular Formula
- C25H24N4O4
- Molecular Mass
- 444.49 g/mol
Identifiers
CAS Registry Number
147403-65-4
SMILES
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=N)NO)cc1
InChI Key
OQJREYQHKLULTR-UHFFFAOYSA-N
InChI
InChI=1S/C25H24N4O4/c1-3-33-25-27-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)28-31/h4-14,31H,3,15H2,1-2H3,(H2,26,28)
Names and Synonyms
- Methyl 2-Ethoxy-1-[[2′-(Hydroxyamidino)Biphenyl-4-Yl]Methyl]-1H-Benzimidazole-7-Carboxylate Systematic Name
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-[(hydroxyamino)iminomethyl][1,1′-biphenyl]-4-yl]methyl]-, methyl ester Synonym
- Methyl 2-ethoxy-1-[[2′-(hydroxyamidino)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate Synonym
- 2-Ethoxy-1-[[2′-((hydroxyamino)(imino)methyl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.49 g/mol | CAS Common Chemistry |
| 444.49100000000004 g/mol | RDKit | |
| 444.491 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C(=N)NO | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N4O4/c1-3-33-25-27-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)28-31/h4-14,31H,3,15H2,1-2H3,(H2,26,28) | CAS Common Chemistry |
| InChI Key | InChIKey=OQJREYQHKLULTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | Methyl 2-ethoxy-1-[[2′-(hydroxyamidino)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 109.46000000000001 Ų | RDKit |
| 109.46 Ų | RDKit | |
| LogP | 4.2410700000000014 | RDKit |
| 4.2411 | RDKit | |
| Molar Refractivity | 124.97240000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 444.17975524800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 444.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H24N4O4.
