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Chemical ID: 5710212
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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