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Molecule
Dimethyl-Popop
CAS: 3073-87-8 · C26H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3073-87-8
- Molecular Formula
- C26H20N2O2
- Molecular Mass
- 392.46 g/mol
Identifiers
CAS Registry Number
3073-87-8
SMILES
Cc1nc(-c2ccc(-c3nc(C)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1
InChI Key
VLDFXDUAENINOO-UHFFFAOYSA-N
InChI
InChI=1S/C26H20N2O2/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20/h3-16H,1-2H3
Names and Synonyms
- Dimethyl-Popop Synonym
- Oxazole, 2,2′-(1,4-phenylene)bis[4-methyl-5-phenyl- Synonym
- Oxazole, 2,2′-p-phenylenebis[4-methyl-5-phenyl- Synonym
- 2,2′-(1,4-Phenylene)bis[4-methyl-5-phenyloxazole] Synonym
- 1,4-Bis(4-methyl-5-phenyl-2-oxazolyl)benzene Synonym
- 1,4-Bis[2-(4-methyl-5-phenyloxazolyl)]benzene Synonym
- p-Bis(2-(4-methyl-5-phenyloxazolyl))benzene Synonym
- 2-p-Phenylenebis(4-methyl-5-phenyloxazole) Synonym
- Dimethyl-POPOP Synonym
- 1,4-Bis[2-(4-methyl-5-phenyloxazolylyl)]benzene Synonym
- DMPOPOP Synonym
- 2,2′-p-Phenylenebis(4-methyl-5-phenyloxazole) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.46 g/mol | CAS Common Chemistry |
| 392.4580000000001 g/mol | RDKit | |
| 392.458 g/mol | RDKit | |
| 393.466 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(OC(C2=CC=CC=C2)=C1C)C3=CC=C(C=C3)C4=NC(=C(O4)C5=CC=CC=C5)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H20N2O2/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20/h3-16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLDFXDUAENINOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C | CAS Common Chemistry |
| Name | Dimethyl-POPOP | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 52.06 Ų | RDKit |
| LogP | 6.947440000000006 | RDKit |
| 6.9474 | RDKit | |
| Molar Refractivity | 117.78200000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 392.15247787999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 392.46 g/mol. Edit any field — others recompute live.
