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Chemical ID: 4823166
Chemical ID:
4823166
Name [?]:
4-benzoyl-1-butyl-5-(4-chlorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClNO3/c1-2-3-13-23-18(14-9-11-16(22)12-10-14)17(20(25)21(23)26)19(24)15-7-5-4-6-8-15/h4-12,18,25H,2-3,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,17,16,18,15,19,21,25,22,24,4,20,14,23,7,6,12,8,9,26,5,13,11,10/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCNCCCCOOCOCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9315 |
Area: | 579.085 |
Solvation: | -3.54558 |
Coulombic: | -45.959 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.841 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.17 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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