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4′,7-Dimethoxyisoflavone
CAS: 1157-39-7 | C17H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1157-39-7
Molecular Formula:
C17H14O4
Molecular Mass:
282.29 g/mol
Names and Synonyms:
4′,7-Dimethoxyisoflavone
4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-
Isoflavone, 4′,7-dimethoxy-
7-Methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
4′,7-Dimethoxyisoflavone
Dimethoxydaidzein
Di-O-methyldaidzein
Formononetin methyl ether
7-O-Methylformononetin
7,4′-Dimethoxyisoflavone
Formononetin 7-O-methyl ether
4′,7-Dimethoxylisoflavone
4′,7-Di-O-methyldaidzein
Identifiers:
SMILES:
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
InChI:
InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
Key Properties
Melting Point
155 °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(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPNBCGIVZXHHHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 4′,7-Dimethoxyisoflavone | 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 | 81.02400000000003 | RDKit |
