chempirical

Butein

C15H12O5CAS 487-52-5272.26 g/mol

Open in Covalent MOL file
OOHOHHOOH
AlkeneKetonePhenol

Properties

Molecular formula
C15H12O5
Molar mass
272.26 g/mol
Exact mass
272.0685 Da
Melting point
212–215 °C
logP
2.41Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
487-52-5
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey
AYMYWHCQALZEGT-ORCRQEGFSA-N
InChI
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

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Names and synonyms

5 names
  • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-
  • Chalcone, 2′,3,4,4′-tetrahydroxy-
  • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (E)-
  • (2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
  • (E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-hydroxyphenyl)prop-2-en-1-one

Work with Butein

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

Isoliquiritigenin961-29-583 % similar Caffeic acid331-39-554 % similar Caffeic acid501-16-654 % similar Isoliquiritin5041-81-652 % similar Chicoric acid6537-80-051 % similar (-)-Chicoric acid70831-56-051 % similar 2′-Hydroxychalcone1214-47-750 % similar Isobavachalcone20784-50-349 % similar

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

Same formula

Naringenin480-41-1 (±)-Naringenin67604-48-2 2′,4,4′,6′-Tetrahydroxychalcone73692-50-9 (±)-Naringenin93602-28-9

Elsewhere

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