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Chemical ID: 4646092
Chemical ID:
4646092
Name [?]:
4-benzoyl-1-butyl-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-9-11-16(12-10-14)23(27)28)17(20(25)21(22)26)19(24)15-7-5-4-6-8-15/h4-12,18,25H,2-3,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,17,16,18,15,19,21,25,22,24,4,20,14,23,7,6,12,8,9,5,26,13,11,10,27,28/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:23.5/rA:28cCCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.66347 |
Area: | 594.074 |
Solvation: | -9.18838 |
Coulombic: | -56.3157 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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