Back to Search
Isoliquiritigenin
CAS: 961-29-5 | C15H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
961-29-5
Molecular Formula:
C15H12O4
Molecular Mass:
256.26 g/mol
Names and Synonyms:
Isoliquiritigenin
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
Chalcone, 2′,4,4′-trihydroxy-
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-
(2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Isoliquiritigenin
2′,4,4′-Trihydroxychalcone
GU 17
Isoliquiritigen
(E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChI:
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
Key Properties
Melting Point
200 °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 | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| 256.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoliquiritigenin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | Isoliquiritigenin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 2.699500000000001 | RDKit |
| Molar Refractivity | 71.24290000000002 | RDKit |
