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Molecule
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
Identifiers
CAS Registry Number
21392-57-4
SMILES
COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChI Key
JRFZSUMZAUHNSL-UHFFFAOYSA-N
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
Names and Synonyms
- 5,7-Dimethoxyflavone Synonym
- 4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-phenyl- Synonym
- Flavone, 5,7-dimethoxy- Synonym
- 5,7-Dimethoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 5,7-Dimethoxyflavone Synonym
- Chrysin dimethyl ether Synonym
- 5,7-Dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran Synonym
- 5,7-Dimethoxy-2-phenyl-4H-chromen-4-one Synonym
- 5,7-Di-O-methylchrysin Synonym
- 5,7-Di-O-methoxy chrysin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.2950000000001 g/mol | RDKit | |
| 282.295 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 |
| 44.76 Ų | chempirical lib | |
| LogP | 3.4772000000000025 | RDKit |
| 3.4772 | RDKit | |
| Molar Refractivity | 81.02400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 282.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 282.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O4.
