Chemical ID: 5710212

CCCCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(cc3)Br
Chemical ID:
5710212
Name [?]:
5-(4-bromophenyl)-1-hexyl-4-(hydroxy-phenyl-methylene)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H24BrNO3/c1-2-3-4-8-15-25-20(16-11-13-18(24)14-12-16)19(22(27)23(25)28)21(26)17-9-6-5-7-10-17/h5-7,9-14,20,26H,2-4,8,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,14,13,15,5,12,16,23,27,24,26,6,22,11,25,9,8,10,18,20,28,7,17,19,21/E:(6,7)(9,10)(11,12)(13,14)/rA:28cCCCCCCNCCCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s7s18;d20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24BrNO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.7205
Area:598.555
Solvation:-3.2434
Coulombic:-47.2915
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:442.346
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.84
LogP (Chemaxon):4.56

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