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Molecule
3,5,6,7,8,3′,4′-Heptamethoxyflavone
CAS: 1178-24-1 · C22H24O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1178-24-1
- Molecular Formula
- C22H24O9
- Molecular Mass
- 432.43 g/mol
Identifiers
CAS Registry Number
1178-24-1
SMILES
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC
InChI Key
SSXJHQZOHUYEGD-UHFFFAOYSA-N
InChI
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
Names and Synonyms
- 3,5,6,7,8,3′,4′-Heptamethoxyflavone Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy- Synonym
- Flavone, 3,3′,4′,5,6,7,8-heptamethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-1-benzopyran-4-one Synonym
- 3,5,6,7,8,3′,4′-Heptamethoxyflavone Synonym
- 3,3′,4′,5,6,7,8-Heptamethoxyflavone Synonym
- 3′,4′,3,5,6,7,8-Heptamethoxyflavone Synonym
- NSC 618928 Synonym
- 3-Methoxynobiletin Synonym
- 3,5,6,7,8,3′,4′-Heptamethphoxyflavone Synonym
- 2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.43 g/mol | CAS Common Chemistry |
| 432.42500000000024 g/mol | RDKit | |
| 432.425 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSXJHQZOHUYEGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-131 °C | CAS Common Chemistry |
| Name | 3,5,6,7,8,3′,4′-Heptamethoxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.82000000000002 Ų | RDKit |
| 94.82 Ų | RDKit | |
| 90.91 Ų | chempirical lib | |
| LogP | 3.5202000000000027 | RDKit |
| 3.5202 | RDKit | |
| Molar Refractivity | 113.78400000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 432.14203234799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 432.43 g/mol. Edit any field — others recompute live.
