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Chemical ID: 4862019
Chemical ID:
4862019
Name [?]:
4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN2O4/c1-4-17-33-21-13-9-18(10-14-21)23-22(24(30)19-7-11-20(27)12-8-19)25(31)26(32)29(23)16-15-28(5-2)6-3/h7-14,23,31H,4-6,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,23,2,20,22,28,32,7,9,29,31,6,10,18,17,3,8,27,30,5,12,11,25,13,14,33,19,16,26,24,15,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31ClN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3694 |
Area: | 748.555 |
Solvation: | -5.34448 |
Coulombic: | -57.0679 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 470.988 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 1.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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