Chemical ID: 4823166

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl
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

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Descriptor Annotations

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