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Molecule
2′-Hydroxy-4,4′,6′-Trimethoxychalcone
CAS: 3420-72-2 · C18H18O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3420-72-2
- Molecular Formula
- C18H18O5
- Molecular Mass
- 314.34 g/mol
Identifiers
CAS Registry Number
3420-72-2
SMILES
COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)cc1
InChI Key
CGIBCVBDFUTMPT-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3
Names and Synonyms
- 2′-Hydroxy-4,4′,6′-Trimethoxychalcone Synonym
- 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)- Synonym
- Chalcone, 2′-hydroxy-4,4′,6′-trimethoxy- Synonym
- 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one Synonym
- 2′-Hydroxy-4,4′,6′-trimethoxychalcone Synonym
- NSC 37445 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.33700000000005 g/mol | RDKit | |
| 314.337 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)C=2C(O)=CC(OC)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGIBCVBDFUTMPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-4,4′,6′-trimethoxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 3.3141000000000016 | RDKit |
| 3.3141 | RDKit | |
| Molar Refractivity | 87.56930000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 314.115423676 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 |
|---|
200 ppm
180
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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.
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MW = 314.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O5.
