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Molecule
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
Identifiers
CAS Registry Number
58749-23-8
SMILES
COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O
InChI Key
DRDRYGIIYOPBBZ-XBXARRHUSA-N
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+
Names and Synonyms
- Licochalcone B Common Name
- 2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)- Synonym
- 2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)- Synonym
- (2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one Synonym
- Licochalcone B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.283 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 |
| 86.99 Ų | RDKit | |
| LogP | 2.708100000000001 | RDKit |
| 2.7081 | RDKit | |
| Molar Refractivity | 77.79490000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 286.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
