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Molecule
Flavokavain B
CAS: 1775-97-9 · C17H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1775-97-9
- Molecular Formula
- C17H16O4
- Molecular Mass
- 284.31 g/mol
Identifiers
CAS Registry Number
1775-97-9
SMILES
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
InChI Key
QKQLSQLKXBHUSO-CMDGGOBGSA-N
InChI
InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+
Names and Synonyms
- Flavokavain B Synonym
- 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (2E)- Synonym
- Chalcone, 2′-hydroxy-4′,6′-dimethoxy- Synonym
- 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (E)- Synonym
- (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one Synonym
- Flavokavin B Synonym
- (E)-2′-Hydroxy-4′,6′-dimethoxychalcone Synonym
- Flavokawain B Synonym
- Flavokavain B Synonym
- (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one Synonym
- Persicochalcone Synonym
- (E)-2′-Hydroxy-4′,6′-dimethoxychalcone Synonym
- (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.31100000000004 g/mol | RDKit | |
| 284.311 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flavokavain_B | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C=2C(O)=CC(OC)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=QKQLSQLKXBHUSO-CMDGGOBGSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Flavokawain B | CAS Common Chemistry |
| Flavokavain B | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.305500000000001 | RDKit |
| 3.3055 | RDKit | |
| Molar Refractivity | 81.01730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 284.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 284.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16O4.
