Chemical ID: 4352172

C=CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3Cl
Chemical ID:
4352172
Name [?]:
1-allyl-4-(4-bromobenzoyl)-5-(2-chlorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3Cl
InChi [?]:
InChI=1/C20H15BrClNO3/c1-2-11-23-17(14-5-3-4-6-15(14)22)16(19(25)20(23)26)18(24)12-7-9-13(21)10-8-12/h2-10,17,25H,1,11H2
InChi Info:
AuxInfo=1/0/N:1,2,22,23,21,24,14,18,15,17,3,13,16,20,25,6,5,11,7,8,19,26,4,12,10,9/E:(7,8)(9,10)/rA:26cCCCNCCCCOOCOCCCCCCBrCCCCCCCl/rB:d1;s2;s3;s4;s5;d6;s4s7;d8;s7;s6;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15BrClNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.2373
Area:541.418
Solvation:-3.29812
Coulombic:-46.6945
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:432.695
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.23
LogP (Chemaxon):4.27

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