Chemical ID: 5777908

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3Cl)Cl
Chemical ID:
5777908
Name [?]:
4-benzoyl-5-(2,4-dichlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2NO4/c1-28-11-5-10-24-18(15-9-8-14(22)12-16(15)23)17(20(26)21(24)27)19(25)13-6-3-2-4-7-13/h2-4,6-9,12,18,26H,5,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,4,16,20,23,22,5,3,25,15,24,21,26,8,7,13,9,10,28,27,6,14,12,11,2/E:(3,4)(6,7)/rA:28cCOCCCNCCCCOOCOCCCCCCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19Cl2NO4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.1545
Area:606.631
Solvation:-5.01134
Coulombic:-52.6256
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:420.285
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.61
LogP (Chemaxon):3.15

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