chempirical

Bisdemethoxycurcumin

C19H16O4CAS 33171-05-0308.33 g/mol

Open in Covalent MOL file
OOHOHO
AlkeneKetonePhenol

Properties

Molecular formula
C19H16O4
Molar mass
308.33 g/mol
Exact mass
308.1049 Da
Melting point
224 °C
logP
3.35Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Double bonds
E, EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
33171-05-0
SMILES
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey
PREBVFJICNPEKM-YDWXAUTNSA-N
InChI
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+

Weigh it out

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

Names and synonyms

7 names
  • 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-
  • 1,6-Heptadiene-3,5-dione, 1,7-bis(p-hydroxyphenyl)-, (E,E)-
  • (1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione
  • Curcumin III
  • Didemethoxycurcumin
  • Bisdesmethoxycurcumin
  • (1E,6E)-Bis(demethoxy)curcumin

Work with Bisdemethoxycurcumin

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

Desmethoxycurcumin22608-11-363 % similar 1,5-Bis(4-hydroxyphenyl)-1,4-pentadien-3-one3654-49-763 % similar P-Coumaric acid501-98-459 % similar p-Coumaric acid7400-08-059 % similar (4-Hydroxybenzylidene)acetone3160-35-858 % similar 4-Hydroxychalcone20426-12-454 % similar Methyl 4-hydroxycinnamate19367-38-553 % similar Methyl p-coumarate3943-97-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(-)-Warfarin5543-57-7 (±)-Warfarin81-81-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook