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5,7-Dimethoxyflavone
CAS: 21392-57-4 | C17H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21392-57-4
Molecular Formula:
C17H14O4
Molecular Mass:
282.29 g/mol
Names and Synonyms:
5,7-Dimethoxyflavone
4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-phenyl-
Flavone, 5,7-dimethoxy-
5,7-Dimethoxy-2-phenyl-4H-1-benzopyran-4-one
5,7-Dimethoxyflavone
Chrysin dimethyl ether
5,7-Dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran
5,7-Dimethoxy-2-phenyl-4H-chromen-4-one
5,7-Di-O-methylchrysin
5,7-Di-O-methoxy chrysin
Identifiers:
SMILES:
COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChI:
InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
Key Properties
Melting Point
115-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.2950000000001 g/mol | RDKit | |
| 282.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRFZSUMZAUHNSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 5,7-Dimethoxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| LogP | 3.4772000000000025 | RDKit |
| Molar Refractivity | 81.02400000000002 | RDKit |
