Flavokavain B

C17H16O4CAS 1775-97-9284.31 g/mol

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AlkeneEtherKetonePhenol

Properties

Molecular formula
C17H16O4
Molar mass
284.31 g/mol
Exact mass
284.1049 Da
Melting point
178–179 °C
logP
3.31Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1775-97-9
SMILES
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey
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+
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.54 (d, J = 16.8 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.67 (d, J = 16.8 Hz, 1H), 6.09 (d, J = 1.6 Hz, 1H), 6.02 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 3.80 (s, 3H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 166.8, 162.0, 157.1, 140.5, 137.5, 128.4, 127.7, 126.1, 126.1, 102.1, 93.6, 92.3, 56.0, 56.0.
[M + H]+
[M + H]+ Calcd for C17H17O4 285.1121
[M + Na]+
[M + Na]+ Calcd for C17H16NaO4 307.0941
[M − H]−
[M − H]− Calcd for C17H15O4 283.0976
Elemental analysis
Anal. Calcd for C17H16O4: C, 71.82; H, 5.67.

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Names and synonyms

9 names
  • 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (2E)-
  • Chalcone, 2′-hydroxy-4′,6′-dimethoxy-
  • 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (E)-
  • (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one
  • Flavokavin B
  • (E)-2′-Hydroxy-4′,6′-dimethoxychalcone
  • Flavokawain B
  • (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
  • Persicochalcone

Work with Flavokavain B

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Similar compounds

2′-Hydroxy-4,4′,6′-trimethoxychalcone3420-72-284 % similar Cardamomin19309-14-978 % similar Brevifolin90-24-454 % similar 4′-Methoxychalcone959-23-954 % similar 4-Methoxychalcone959-33-151 % similar (-)-Pinostrobin480-37-548 % similar 2′-Hydroxychalcone1214-47-748 % similar Xanthohumol6754-58-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Caffeic acid phenethyl ester104594-70-9 Dibenzyl malonate15014-25-2 Mollugin55481-88-4 4-Benzyloxy-3-methoxycinnamic acid7152-95-6

Elsewhere

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