ChemSpider 2D Image | candidachalcone | C21H22O6

candidachalcone

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID26334170

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-1-{2,4-Dihydroxy-3-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-{2,4-Dihydroxy-3-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-{2,4-Dihydroxy-3-[(1Z)-3-hydroxy-3-méthyl-1-butén-1-yl]-6-méthoxyphényl}-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2,4-dihydroxy-3-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
candidachalcone
(2E)-1-{2,4-dihydroxy-3-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
  • Miscellaneous

    • Chemical Class:

      A member of the class of chalcones that is <stereo>trans</stereo>-chalcone substituted by hydroxy groups at positions 4, 2<apostrophe/> and 4<apostrophe/>, a methoxy group at position 6<apostrophe/> a nd a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3<apostrophe/>. It has been isolated from the aerial parts of <ital>Tephrosia candida</ital>. ChEBI CHEBI:67345
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' a; nd a 3-hydroxy-3-methylbut-1-en-1-yl group at posit ion 3'. It has been isolated from the aerial parts of Tephrosia candida. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67345
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at positio n 3'. It has been isolated from the aerial parts of Tephrosia candida. ChEBI CHEBI:67345

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 222.0±25.0 °C
Index of Refraction: 1.680
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1032.16
ACD/KOC (pH 5.5): 4915.81
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 170.26
ACD/KOC (pH 7.4): 810.87
Polar Surface Area: 107 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 280.7±3.0 cm3

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