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Chemical ID: 4826852
Chemical ID:
4826852
Name [?]:
4-benzoyl-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,20,19,21,18,22,24,28,25,27,6,7,23,17,26,10,9,15,11,12,3,8,29,16,14,13,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(30,31)/CRV:26.5/rA:31cCCNCCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.38436 |
Area: | 638.286 |
Solvation: | -9.5728 |
Coulombic: | -60.8068 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.67 |
LogP (Chemaxon): | 0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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