Chemical ID: 4402397

COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)Cl)Cl
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

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Descriptor Annotations

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