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Molecule
5,7,3′,4′-Tetramethoxyflavone
CAS: 855-97-0 · C19H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 855-97-0
- Molecular Formula
- C19H18O6
- Molecular Mass
- 342.35 g/mol
Identifiers
CAS Registry Number
855-97-0
SMILES
COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
InChI Key
CLXVBVLQKLQNRQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3
Names and Synonyms
- 5,7,3′,4′-Tetramethoxyflavone Systematic Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy- Synonym
- Flavone, 3′,4′,5,7-tetramethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one Synonym
- Luteolin tetramethyl ether Synonym
- Tetramethyl camphoral Synonym
- 3′,4′,5,7-Tetramethoxyflavone Synonym
- 5,7,3′,4′-Tetramethoxyflavone Synonym
- Luteolin 5,7,3′,4′-tetramethyl ether Synonym
- 5,7,3′,4′-Pentamethoxyflavone Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.35 g/mol | CAS Common Chemistry |
| 342.3470000000001 g/mol | RDKit | |
| 342.347 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLXVBVLQKLQNRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 5,7,3′,4′-Tetramethoxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.13000000000001 Ų | RDKit |
| 67.13 Ų | RDKit | |
| 63.22 Ų | chempirical lib | |
| LogP | 3.4944000000000024 | RDKit |
| 3.4944 | RDKit | |
| Molar Refractivity | 94.12800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 342.11033829599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 342.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18O6.
