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2′-Hydroxy-4,4′,6′-Trimethoxychalcone
CAS: 3420-72-2 | C18H18O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3420-72-2
Molecular Formula:
C18H18O5
Molecular Mass:
314.34 g/mol
Names and Synonyms:
2′-Hydroxy-4,4′,6′-Trimethoxychalcone
2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-
Chalcone, 2′-hydroxy-4,4′,6′-trimethoxy-
1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one
2′-Hydroxy-4,4′,6′-trimethoxychalcone
NSC 37445
Identifiers:
SMILES:
COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)cc1
InChI:
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3
Key Properties
Melting Point
112-114 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.33700000000005 g/mol | RDKit | |
| 314.115423676 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)C=2C(O)=CC(OC)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGIBCVBDFUTMPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-4,4′,6′-trimethoxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| LogP | 3.3141000000000016 | RDKit |
| Molar Refractivity | 87.56930000000003 | RDKit |
