Back to Search
Isobavachalcone
CAS: 20784-50-3 | C20H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20784-50-3
Molecular Formula:
C20H20O4
Molecular Mass:
324.38 g/mol
Names and Synonyms:
Isobavachalcone
2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
Chalcone, 2′,4,4′-trihydroxy-3′-(3-methyl-2-butenyl)-
2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)-
2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
(2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
Isobavachalcone
Corylifolinin
Isobacachalcone
4-Hydroxyisocordoin
Identifiers:
SMILES:
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChI:
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
Key Properties
Melting Point
156.8-157.8 °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 | 324.38 g/mol | CAS Common Chemistry |
| 324.37600000000003 g/mol | RDKit | |
| 324.13615911999995 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C(=C2O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=DUWPGRAKHMEPCM-IZZDOVSWSA-N | CAS Common Chemistry |
| Melting Point | 156.8-157.8 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Isobavachalcone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.208200000000004 | RDKit |
| Molar Refractivity | 94.37790000000001 | RDKit |
