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Molecule
4′,7-Dimethoxyisoflavone
CAS: 1157-39-7 · C17H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1157-39-7
- Molecular Formula
- C17H14O4
- Molecular Mass
- 282.29 g/mol
Identifiers
CAS Registry Number
1157-39-7
SMILES
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
InChI Key
LPNBCGIVZXHHHO-UHFFFAOYSA-N
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
Names and Synonyms
- 4′,7-Dimethoxyisoflavone Systematic Name
- 4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)- Synonym
- Isoflavone, 4′,7-dimethoxy- Synonym
- 7-Methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 4′,7-Dimethoxyisoflavone Synonym
- Dimethoxydaidzein Synonym
- Di-O-methyldaidzein Synonym
- Formononetin methyl ether Synonym
- 7-O-Methylformononetin Synonym
- 7,4′-Dimethoxyisoflavone Synonym
- Formononetin 7-O-methyl ether Synonym
- 4′,7-Dimethoxylisoflavone Synonym
- 4′,7-Di-O-methyldaidzein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.295 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 |
| 3.4772 | RDKit | |
| Molar Refractivity | 81.02400000000003 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...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 282.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O4.
