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2,2'-Dihydroxychalcone

CAT: 0127-OR26597-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR26597-03Size:1 g
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CAS Number
15131-80-3
Synonyms
1,3-Bis- (2-hydroxyphenyl) prop-2-en-1-one
MDL Number
MFCD00017715
Purity
97%
Smiles
Oc1ccccc1\C=C\C (=O) c2ccccc2O

Chemical Information

2,2'-Dihydroxychalcone

an antineoplastic agent; structure in first source

CAS Number15131-80-3
PubChem CID638277
IUPAC Name(E)-1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
Molecular FormulaC15H12O3
Molecular Weight240.25
XLogP3.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity311
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)C2=CC=CC=C2O)O
InChI
InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+
InChIKey
KSHCTKZLHCSARH-MDZDMXLPSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-Dihydroxychalcone
CAS: 15131-80-3
CID: 638277
Formula: C15H12O3
MW: 240.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.25
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass240.078644241
Monoisotopic Mass240.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity311
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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