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Molecule
4′-O-Methylbavachalcone
CAS: 20784-60-5 · C21H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20784-60-5
- Molecular Formula
- C21H22O4
- Molecular Mass
- 338.40 g/mol
Identifiers
CAS Registry Number
20784-60-5
SMILES
COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C
InChI Key
ZUGCRBMNFSAUOC-YRNVUSSQSA-N
InChI
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
Names and Synonyms
- 4′-O-Methylbavachalcone Synonym
- 2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- Synonym
- Chalcone, 2′,4-dihydroxy-4′-methoxy-5′-(3-methyl-2-butenyl)- Synonym
- 2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)- Synonym
- (2E)-1-[2-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one Synonym
- 4′-O-Methylbavachalcone Synonym
- 4′-O-Methylbroussochalcone B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.40 g/mol | CAS Common Chemistry |
| 338.40300000000013 g/mol | RDKit | |
| 338.403 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C=C(C(OC)=CC2O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZUGCRBMNFSAUOC-YRNVUSSQSA-N | CAS Common Chemistry |
| Melting Point | 169.9-170.1 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 4′-O-Methylbavachalcone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.511200000000002 | RDKit |
| 4.5112 | RDKit | |
| Molar Refractivity | 99.26510000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 338.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 338.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O4.
