MD2-IN-1 1mg

CAT: 0628-A13147-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A13147-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

111797-22-9

Chemical Information

(2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

CAS Number	111797-22-9
PubChem CID	5724738
IUPAC Name	(E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Molecular Formula	C20H22O6
Molecular Weight	358.4
XLogP	3.5
Topological Polar Surface Area	63.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	26
Formal Charge	0
Complexity	451

SMILES

COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)OC

InChI

InChI=1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+

InChIKey

ZKYRYELHPFTZTI-SOFGYWHQSA-N

Chemical Structure

2D Structure

CAS: 111797-22-9

CID: 5724738

Formula: C20H22O6

MW: 358.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.4
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	358.14163842
Monoisotopic Mass	358.14163842
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	451
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
MBS133427	MD2-IN-1
HY-128598-01	MD2-TLR4-IN-1