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Chemical ID: 5777908
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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