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BCPA

CAT: 0127-BUP05314-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05314-04Size:50 mg
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CAS Number
547731-67-9
Purity
=98%
Smiles
C(=CC(NCCCCNC(C=CC1=C(Cl)C=CC=C1)=O)=O)C2=C(Cl)C=CC=C2

Chemical Information

(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CAS Number547731-67-9
PubChem CID1754518
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.3
XLogP5
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity503
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=CC=C2Cl)Cl
InChI
InChI=1S/C22H22Cl2N2O2/c23-19-9-3-1-7-17(19)11-13-21(27)25-15-5-6-16-26-22(28)14-12-18-8-2-4-10-20(18)24/h1-4,7-14H,5-6,15-16H2,(H,25,27)(H,26,28)/b13-11+,14-12+
InChIKey
KHDKYKZKDQMAKP-PHEQNACWSA-N
Chemical Structure
2D Structure
2D structure of (E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CAS: 547731-67-9
CID: 1754518
Formula: C22H22Cl2N2O2
MW: 417.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.3
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass416.1058333
Monoisotopic Mass416.1058333
Topological Polar Surface Area58.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity503
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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