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Licochalcone B
CAS: 58749-23-8 | C16H14O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58749-23-8
Molecular Formula:
C16H14O5
Molecular Mass:
286.28 g/mol
Names and Synonyms:
Licochalcone B
2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)-
2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-
(2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one
Licochalcone B
Identifiers:
SMILES:
COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O
InChI:
InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+
Key Properties
Melting Point
196-197 °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 | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| 286.084123548 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=DRDRYGIIYOPBBZ-XBXARRHUSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | Licochalcone B | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 2.708100000000001 | RDKit |
| Molar Refractivity | 77.79490000000001 | RDKit |
