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Chemical ID: 4654365
Chemical ID:
4654365
Name [?]:
5-(2,4-dichlorophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3Cl)Cl)CCOC)O
InChi [?]:
InChI=1/C22H21Cl2NO5/c1-12-10-13(4-7-17(12)30-3)20(26)18-19(15-6-5-14(23)11-16(15)24)25(8-9-29-2)22(28)21(18)27/h4-7,10-11,19,27H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,9,5,20,19,6,26,27,3,22,2,4,21,18,23,7,12,17,10,13,14,25,24,16,11,30,15,28,8/rA:30cCCCCCCCOCCOCCCONCCCCCCCClClCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s23;s21;s16;s26;s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4786 |
Area: | 645.459 |
Solvation: | -5.65786 |
Coulombic: | -59.234 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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