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Molecule
3′,4′-Dimethoxyflavone
CAS: 4143-62-8 · C17H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4143-62-8
- Molecular Formula
- C17H14O4
- Molecular Mass
- 282.29 g/mol
Identifiers
CAS Registry Number
4143-62-8
SMILES
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChI Key
ZGHORMOOTZTQFL-UHFFFAOYSA-N
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
Names and Synonyms
- 3′,4′-Dimethoxyflavone Systematic Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)- Synonym
- Flavone, 3′,4′-dimethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 3′,4′-Dimethoxyflavone Synonym
- 2-(3,4-Dimethoxyphenyl)-4H-chromen-4-one Synonym
- 2-(3,4-Dimethoxyphenyl)chromen-4-one 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=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 |
| 44.76 Ų | chempirical lib | |
| LogP | 3.4772000000000025 | RDKit |
| 3.4772 | RDKit | |
| Molar Refractivity | 81.02400000000004 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.
