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3-Deoxysappanchalcone

CAT: 0607-BA2017-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2017-10Size:10 mg
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CAS Number
112408-67-0
Form
A solid
Molecular Formula
C16H14O4
Molecular Weight
270.28
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

4,4'-Dihydroxy-2'-methoxychalcone

2'-O-methylisoliquiritigenin is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It is functionally related to an isoliquiritigenin.

CAS Number112408-67-0
PubChem CID5319688
IUPAC Name(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular FormulaC16H14O4
Molecular Weight270.28
XLogP3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity344
SMILES
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
InChIKey
PACBGANPVNHGNP-RUDMXATFSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-Dihydroxy-2'-methoxychalcone
CAS: 112408-67-0
CID: 5319688
Formula: C16H14O4
MW: 270.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.28
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass270.08920892
Monoisotopic Mass270.08920892
Topological Polar Surface Area66.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity344
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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