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Chemical ID: 4402397
Chemical ID:
4402397
Name [?]:
4-benzoyl-5-(3,4-dichlorophenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C20H17Cl2NO4/c1-27-10-9-23-17(13-7-8-14(21)15(22)11-13)16(19(25)20(23)26)18(24)12-5-3-2-4-6-12/h2-8,11,17,25H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,21,22,4,3,25,14,20,23,24,7,6,12,8,9,27,26,5,13,11,10,2/E:(3,4)(5,6)/rA:27cCOCCNCCCCOOCOCCCCCCCCCCCCClCl/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;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.89676 |
Area: | 572.346 |
Solvation: | -4.4119 |
Coulombic: | -52.5954 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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