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Chemical ID: 4847097
Chemical ID:
4847097
Name [?]:
4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccncc3
InChi [?]:
InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-9-11-24-12-10-15)18(21(28)22(26)29)20(27)16-5-7-17(23)8-6-16/h5-12,19,28H,3-4,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,18,22,19,21,25,29,26,28,6,7,24,17,20,10,9,15,11,12,23,27,3,8,16,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:29cCCNCCCCNCCCCOOCOCCCCCCClCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8725 |
Area: | 624.342 |
Solvation: | -4.73602 |
Coulombic: | -52.7412 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | -0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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