Benzamide Related Compound 2

CAT: 1596-AR-B06308-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06308-01Size:10 Units

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CAS Number

1581304-50-8

Synonyms

N- (3,5-Dichloro-4- ((6-oxo-5- (prop-1-en-2-yl) -1,6-dihydropyridazin-3-yl) oxy) phenyl) benzamide

Molecular Formula

C20H15Cl2N3O3

Molecular Weight

416.26

API Name

Benzamide

Chemical Information

Resmetirom Impurity 13

CAS Number	1581304-50-8
PubChem CID	73426986
IUPAC Name	N-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]benzamide
Molecular Formula	C20H15Cl2N3O3
Molecular Weight	416.3
XLogP	4.7
Topological Polar Surface Area	79.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	689

SMILES

CC(=C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)NC(=O)C3=CC=CC=C3)Cl

InChI

InChI=1S/C20H15Cl2N3O3/c1-11(2)14-10-17(24-25-20(14)27)28-18-15(21)8-13(9-16(18)22)23-19(26)12-6-4-3-5-7-12/h3-10H,1H2,2H3,(H,23,26)(H,25,27)

InChIKey

HHRCBRHNABBNAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1581304-50-8

CID: 73426986

Formula: C20H15Cl2N3O3

MW: 416.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	416.3
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	415.0490467
Monoisotopic Mass	415.0490467
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	689
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-B06307-01	Benzamide Related Compound 1
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AR-L06451-01	Lafutidine Related Compound 2
AR-G01238-01	Gemifloxacin Related Compound 2
AR-E02275-01	Exemestane Related Compound 2
AR-D06980-01	DCU Related Compound 2
AR-C08690-01	Cycloserine Related Compound 2
AR-C08964-01	Cytidine Related Compound 2
AR-A02226-01	Anthraquinone Related Compound 2
AR-Z01049-01	Zephirol Related Compound 2

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