Chemical ID: 4190903

CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)N(C)C
Chemical ID:
4190903
Name [?]:
4-(4-bromobenzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C20H19BrN2O3/c1-22(2)15-10-6-12(7-11-15)17-16(19(25)20(26)23(17)3)18(24)13-4-8-14(21)9-5-13/h4-11,17,25H,1-3H3
InChi Info:
AuxInfo=1/0/N:25,26,1,12,16,19,23,13,15,20,22,18,11,14,21,4,3,9,5,6,17,24,2,10,8,7/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:26cCNCCCCOOCOCCCCCCBrCCCCCCNCC/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.3231
Area:577.866
Solvation:-4.12355
Coulombic:-49.7861
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:415.281
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.21
LogP (Chemaxon):2.72

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Descriptor Annotations

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