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Molecule
Licochalcone A
CAS: 58749-22-7 · C21H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58749-22-7
- Molecular Formula
- C21H22O4
- Molecular Mass
- 338.40 g/mol
Identifiers
CAS Registry Number
58749-22-7
SMILES
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChI Key
KAZSKMJFUPEHHW-DHZHZOJOSA-N
InChI
InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
Names and Synonyms
- Licochalcone A Common Name
- 2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propen-1-yl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-, (2E)- Synonym
- 2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-, (E)- Synonym
- 2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-, (2E)- Synonym
- (2E)-3-[5-(1,1-Dimethyl-2-propen-1-yl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-2-propen-1-one Synonym
- Licochalcone A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.40 g/mol | CAS Common Chemistry |
| 338.4030000000001 g/mol | RDKit | |
| 338.403 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Licochalcone_A | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC(=C(O)C=C1OC)C(C=C)(C)C)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=KAZSKMJFUPEHHW-DHZHZOJOSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | Licochalcone A | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.466100000000004 | RDKit |
| 4.4661 | RDKit | |
| Molar Refractivity | 99.35310000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 338.15180918399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 338.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O4.
