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Chemical ID: 4402191
Chemical ID:
4402191
Name [?]:
5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H17BrClNO4/c1-27-11-10-23-17(12-2-6-14(21)7-3-12)16(19(25)20(23)26)18(24)13-4-8-15(22)9-5-13/h2-9,17,25H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,26,15,19,23,25,16,18,4,3,21,14,24,17,7,6,12,8,9,27,20,5,13,11,10,2/E:(2,3)(4,5)(6,7)(8,9)/rA:27cCOCCNCCCCOOCOCCCCCCClCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrClNO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.95572 |
Area: | 576.731 |
Solvation: | -4.46256 |
Coulombic: | -51.8457 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 450.71 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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