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Molecule
Liquiritigenin
CAS: 578-86-9 · C15H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 578-86-9
- Molecular Formula
- C15H12O4
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
578-86-9
SMILES
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChI Key
FURUXTVZLHCCNA-AWEZNQCLSA-N
InChI
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Names and Synonyms
- Liquiritigenin Common Name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)- Synonym
- Flavanone, 4′,7-dihydroxy- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)- Synonym
- (2S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Liquiritigenin Synonym
- 7,4′-Dihydroxyflavanone Synonym
- 4′,7-Dihydroxyflavanone Synonym
- (-)-(2S)-7,4′-Dihydroxyflavanone Synonym
- (2S)-Liquiritigenin Synonym
- (-)-(S)-4′,7-Dihydroxyflavanone Synonym
- (-)-Liquiritigenin Synonym
- Menerba Synonym
- (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Liquiritigenin | CAS Common Chemistry |
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Liquiritigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.8043000000000013 | RDKit |
| 2.8043 | RDKit | |
| Molar Refractivity | 68.53010000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 256.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
