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Isobavachalcone 500mg

CAT: 0628-A11453-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A11453-500Size:500 mg
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CAS Number
20784-50-3

Chemical Information

Isobavachalcone

Isobavachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite, an antibacterial agent and a platelet aggregation inhibitor. It is a member of chalcones and a polyphenol. It is functionally related to a trans-chalcone.

CAS Number20784-50-3
PubChem CID5281255
IUPAC Name(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular FormulaC20H20O4
Molecular Weight324.4
XLogP5.1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity470
SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
InChIKey
DUWPGRAKHMEPCM-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of Isobavachalcone
CAS: 20784-50-3
CID: 5281255
Formula: C20H20O4
MW: 324.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass324.13615911
Monoisotopic Mass324.13615911
Topological Polar Surface Area77.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-BS-00148Isobavachalcone
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