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Molecule
Isoliquiritigenin
CAS: 961-29-5 · C15H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 961-29-5
- Molecular Formula
- C15H12O4
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
961-29-5
SMILES
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChI Key
DXDRHHKMWQZJHT-FPYGCLRLSA-N
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+
Names and Synonyms
- Isoliquiritigenin Common Name
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)- Synonym
- Chalcone, 2′,4,4′-trihydroxy- Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)- Synonym
- (2E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one Synonym
- Isoliquiritigenin Synonym
- 2′,4,4′-Trihydroxychalcone Synonym
- GU 17 Synonym
- Isoliquiritigen Synonym
- (E)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 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 |
| 2.6995 | RDKit | |
| Molar Refractivity | 71.24290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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20
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| 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.
External Resources
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MW = 256.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O4.
