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Chemical ID: 7018772
Chemical ID:
7018772
Name [?]:
5-(3,4-dichlorophenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCOC)O)C
InChi [?]:
InChI=1/C22H21Cl2NO4/c1-12-4-5-13(2)15(10-12)20(26)18-19(14-6-7-16(23)17(24)11-14)25(8-9-29-3)22(28)21(18)27/h4-7,10-11,19,27H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,3,4,17,18,24,25,7,21,2,5,16,6,19,20,10,15,8,11,12,23,22,14,9,28,13,26/rA:29cCCCCCCCCOCCCONCCCCCCCClClCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s19;s14;s24;s25;s26;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO4 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.8761 |
Area: | 586.049 |
Solvation: | -4.77513 |
Coulombic: | -52.4635 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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