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Molecule
Isobavachalcone
CAS: 20784-50-3 · C20H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20784-50-3
- Molecular Formula
- C20H20O4
- Molecular Mass
- 324.38 g/mol
Identifiers
CAS Registry Number
20784-50-3
SMILES
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChI Key
DUWPGRAKHMEPCM-IZZDOVSWSA-N
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+
Names and Synonyms
- Isobavachalcone Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- Synonym
- Chalcone, 2′,4,4′-trihydroxy-3′-(3-methyl-2-butenyl)- Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)- Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- Synonym
- (2E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one Synonym
- Isobavachalcone Synonym
- Corylifolinin Synonym
- Isobacachalcone Synonym
- 4-Hydroxyisocordoin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.37600000000003 g/mol | RDKit | |
| 324.376 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 |
| 4.2082 | RDKit | |
| Molar Refractivity | 94.37790000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 324.13615911999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 324.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O4.
