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Molecule
Piperlongumine
CAS: 20069-09-4 · C17H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20069-09-4
- Molecular Formula
- C17H19NO5
- Molecular Mass
- 317.34 g/mol
Identifiers
CAS Registry Number
20069-09-4
SMILES
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI Key
VABYUUZNAVQNPG-BQYQJAHWSA-N
InChI
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
Names and Synonyms
- Piperlongumine Common Name
- 2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]- Synonym
- 2(1H)-Pyridone, 5,6-dihydro-1-(3,4,5-trimethoxycinnamoyl)- Synonym
- 2(1H)-Pyridinone, 5,6-dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-, (E)- Synonym
- 2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]- Synonym
- 5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone Synonym
- Piperlongumine Synonym
- Piplartine Synonym
- Piplartin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.34 g/mol | CAS Common Chemistry |
| 317.34100000000007 g/mol | RDKit | |
| 317.341 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperlongumine | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2C(=O)C=CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=VABYUUZNAVQNPG-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | Piperlongumine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.07000000000001 Ų | RDKit |
| 65.07 Ų | RDKit | |
| 64.84 Ų | chempirical lib | |
| LogP | 2.0407 | RDKit |
| 2.19 | chempirical lib | |
| Molar Refractivity | 85.60900000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 317.126322708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 317.34 g/mol. Edit any field — others recompute live.
