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Molecule
Sb-431542
CAS: 301836-41-9 · C22H16N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 301836-41-9
- Molecular Formula
- C22H16N4O3
- Molecular Mass
- 384.40 g/mol
Identifiers
CAS Registry Number
301836-41-9
SMILES
NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChI Key
FHYUGAJXYORMHI-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
Names and Synonyms
- Sb-431542 Synonym
- Benzamide, 4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]- Synonym
- 4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide Synonym
- SB 431542 Synonym
- SB 431412 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.40 g/mol | CAS Common Chemistry |
| 384.39500000000015 g/mol | RDKit | |
| 384.395 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SB-431542 | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=CC(=CC1)C2=NC(C3=NC=CC=C3)=C(N2)C=4C=CC=5OCOC5C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=FHYUGAJXYORMHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 103.12 Ų | RDKit |
| 98.3 Ų | chempirical lib | |
| LogP | 3.633300000000001 | RDKit |
| 3.6333 | RDKit | |
| Molar Refractivity | 107.3316 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 384.12224037199996 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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40
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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.
External Resources
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MW = 384.40 g/mol. Edit any field — others recompute live.
