Piperlongumine

C₁₇H₁₉NO₅CAS 20069-09-4317.34 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam

Properties

Molecular formula: C₁₇H₁₉NO₅
Molar mass: 317.34 g/mol
Exact mass: 317.1263 Da
Melting point: 124 °C
logP: 2.04Crippen estimate
Polar surface area: 65.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20069-09-4

SMILES

COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC

InChIKey

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+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-
2(1H)-Pyridone, 5,6-dihydro-1-(3,4,5-trimethoxycinnamoyl)-
2(1H)-Pyridinone, 5,6-dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-, (E)-
2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone
Piplartine
Piplartin

Work with Piperlongumine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cinepazide23887-46-955 % similar 3,4,5-Trimethoxycinnamic acid20329-98-052 % similar 3,4,5-Trimethoxycinnamic acid90-50-652 % similar Cinepazide maleate26328-04-148 % similar 3,4,5-Trimethoxybenzaldehyde86-81-741 % similar Sinapinic acid530-59-639 % similar Combretastatin A-4117048-59-637 % similar 3,4-Dimethoxycinnamic acid14737-89-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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