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3′,4′-Dimethoxyflavone
CAS: 4143-62-8 | C17H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4143-62-8
Molecular Formula:
C17H14O4
Molecular Mass:
282.29 g/mol
Names and Synonyms:
3′,4′-Dimethoxyflavone
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-
Flavone, 3′,4′-dimethoxy-
2-(3,4-Dimethoxyphenyl)-4H-1-benzopyran-4-one
3′,4′-Dimethoxyflavone
2-(3,4-Dimethoxyphenyl)-4H-chromen-4-one
2-(3,4-Dimethoxyphenyl)chromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChI:
InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3
Key Properties
Melting Point
156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.295 g/mol | RDKit | |
| 282.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGHORMOOTZTQFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 3′,4′-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 | 81.02400000000004 | RDKit |
