Broussochalcone A

CAT: 0127-BUP20194-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20194-03Size:25 mg

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CAS Number

99217-68-2

Purity

=95%

Smiles

N(=O)(=O)C1=C2C3=C(C=4N(C(=O)C3=CC=C2)C=5C(N4)=CC=CC5)C=C1O

Chemical Information

Broussochalcone A

broussochalcone a has been reported in Broussonetia papyrifera with data available.

CAS Number	99217-68-2
PubChem CID	6438825
IUPAC Name	(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Molecular Formula	C20H20O5
Molecular Weight	340.4
XLogP	4.7
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	508

SMILES

CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C

InChI

InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+

InChIKey

FEALTYYKRMRXTG-QPJJXVBHSA-N

Chemical Structure

2D Structure

CAS: 99217-68-2

CID: 6438825

Formula: C20H20O5

MW: 340.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	340.4
XLogP3	4.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	340.13107373
Monoisotopic Mass	340.13107373
Topological Polar Surface Area	98 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T72594-01	Broussochalcone A