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AGN 196996 5mg

CAT: 0628-A16294-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A16294-5Size:5 mg
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CAS Number
958295-17-5

Chemical Information

4-(3-Bromo-4-ethoxy-5-(4-methylbenzoyl)benzamido)benzoic acid
CAS Number958295-17-5
PubChem CID24785198
IUPAC Name4-[[3-bromo-4-ethoxy-5-(4-methylbenzoyl)benzoyl]amino]benzoic acid
Molecular FormulaC24H20BrNO5
Molecular Weight482.3
XLogP5
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity640
SMILES
CCOC1=C(C=C(C=C1Br)C(=O)NC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C24H20BrNO5/c1-3-31-22-19(21(27)15-6-4-14(2)5-7-15)12-17(13-20(22)25)23(28)26-18-10-8-16(9-11-18)24(29)30/h4-13H,3H2,1-2H3,(H,26,28)(H,29,30)
InChIKey
BUGXGZOGQGUTBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-Bromo-4-ethoxy-5-(4-methylbenzoyl)benzamido)benzoic acid
CAS: 958295-17-5
CID: 24785198
Formula: C24H20BrNO5
MW: 482.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.3
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass481.05249
Monoisotopic Mass481.05249
Topological Polar Surface Area92.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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