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Chemical ID: 5652542
Chemical ID:
5652542
Name [?]:
1-butyl-4-[hydroxy-(p-tolyl)methylene]-5-(4-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccc(cc2)C)O)C(=O)C1=O)c3ccc(cc3)N(=O)=O
InChi [?]:
InChI=1/C22H22N2O5/c1-3-4-13-23-19(15-9-11-17(12-10-15)24(28)29)18(21(26)22(23)27)20(25)16-7-5-14(2)6-8-16/h5-12,19,25H,3-4,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,3,11,13,10,14,22,26,23,25,4,12,21,9,24,7,6,8,17,19,5,27,16,18,20,28,29/E:(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:24.5/rA:29cCCCCNCCCCCCCCCCOCOCOCCCCCCNOO/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s8;s7;d17;s5s17;d19;s6;s21;d22;s23;d24;d21s25;s24;d27;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.63253 |
Area: | 587.06 |
Solvation: | -9.04397 |
Coulombic: | -56.9203 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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