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Molecule
2-[4-[2-[4-(2-Benzoxazolyl)Phenyl]Ethenyl]Phenyl]-5-Methylbenzoxazole
CAS: 5242-49-9 · C29H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5242-49-9
- Molecular Formula
- C29H20N2O2
- Molecular Mass
- 428.49 g/mol
Identifiers
CAS Registry Number
5242-49-9
SMILES
Cc1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChI Key
SOTPOQQKAUOHRO-UHFFFAOYSA-N
InChI
InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3
Names and Synonyms
- 2-[4-[2-[4-(2-Benzoxazolyl)Phenyl]Ethenyl]Phenyl]-5-Methylbenzoxazole Systematic Name
- Benzoxazole, 2-[4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]phenyl]-5-methyl- Synonym
- Benzoxazole, 5-methyl-2,2′-(vinylenedi-p-phenylene)bis- Synonym
- 2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole Synonym
- 2-[4-[4-(2-Benzoxazolyl)styryl]phenyl]-5-methylbenzoxazole Synonym
- 4-(2-Benzoxazolyl)-4′-(5-methyl-2-benzoxazolyl)stilbene Synonym
- Hostalux KS Synonym
- Hostalux KS-N Synonym
- 2-(4-(4-(Benzo[d]oxazol-2-yl)styryl)phenyl)-5-methylbenzo[d]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.49 g/mol | CAS Common Chemistry |
| 428.49100000000016 g/mol | RDKit | |
| 428.491 g/mol | RDKit | |
| 429.499 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(OC2=CC=CC=C12)C3=CC=C(C=CC4=CC=C(C=C4)C5=NC6=CC(=CC=C6O5)C)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOTPOQQKAUOHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 52.06 Ų | RDKit |
| LogP | 7.781820000000005 | RDKit |
| 7.7818 | RDKit | |
| Molar Refractivity | 132.55499999999992 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0345 | RDKit |
| Exact Mass | 428.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 428.49 g/mol. Edit any field — others recompute live.
