Chemical ID: 4225292

CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)Cl
Chemical ID:
4225292
Name [?]:
4-(4-bromobenzoyl)-5-(4-chlorophenyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H13BrClNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,23H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,16,19,23,13,15,20,22,18,11,14,21,4,3,9,5,6,17,24,2,10,8,7/E:(2,3)(4,5)(6,7)(8,9)/rA:24cCNCCCCOOCOCCCCCCBrCCCCCCCl/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrClNO3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.0584
Area:547.868
Solvation:-3.63833
Coulombic:-44.5981
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:406.657
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.62
LogP (Chemaxon):3.53

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