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Chemical ID: 5692818
Chemical ID:
5692818
Name [?]:
1-butyl-4-(hydroxy-phenyl-methylene)-5-(4-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)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/h4-12,18,24H,2-3,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,12,11,13,10,14,21,25,22,24,4,20,9,23,7,6,8,16,18,5,26,15,17,19,27,28/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:23.5/rA:28cCCCCNCCCCCCCCCOCOCOCCCCCCNOO/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s8;s7;d16;s5s16;d18;s6;s20;d21;s22;d23;d20s24;s23;d26;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.0716 |
Area: | 564.723 |
Solvation: | -9.04648 |
Coulombic: | -57.1448 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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