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4′-O-Methylbavachalcone
CAS: 20784-60-5 | C21H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20784-60-5
Molecular Formula:
C21H22O4
Molecular Mass:
338.40 g/mol
Names and Synonyms:
4′-O-Methylbavachalcone
2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
Chalcone, 2′,4-dihydroxy-4′-methoxy-5′-(3-methyl-2-butenyl)-
2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)-
(2E)-1-[2-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
4′-O-Methylbavachalcone
4′-O-Methylbroussochalcone B
Identifiers:
SMILES:
COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C
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+
Key Properties
Melting Point
169.9-170.1 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.40 g/mol | CAS Common Chemistry |
| 338.40300000000013 g/mol | RDKit | |
| 338.151809184 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 |
| Molar Refractivity | 99.26510000000005 | RDKit |
