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5,7,4′-Trimethoxyflavone
CAS: 5631-70-9 | C18H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5631-70-9
Molecular Formula:
C18H16O5
Molecular Mass:
312.32 g/mol
Names and Synonyms:
5,7,4′-Trimethoxyflavone
4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-
Flavone, 4′,5,7-trimethoxy-
5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
4′,5,7-Trimethoxyflavone
Tri-O-methylapigenin
Trimethylapigenin
5,7,4′-Trimethoxyapigenin
5,7,4′-Trimethoxyflavone
5,7-Dimethoxy-2-(4-methoxyphenyl)chromone
5,7-Dimethoxy-4-oxo-2-(4-methoxyphenyl)-4H-1-benzopyran
Apigenin trimethyl ether
5,7,4′-Tri-O-methylapigenin
5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
InChI:
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3
Key Properties
Melting Point
152-154 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.32 g/mol | CAS Common Chemistry |
| 312.321 g/mol | RDKit | |
| 312.099773612 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXJJBDHPUHUUHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 5,7,4′-Trimethoxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| LogP | 3.485800000000002 | RDKit |
| Molar Refractivity | 87.57600000000004 | RDKit |
