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Chemical ID: 5697696
Chemical ID:
5697696
Name [?]:
1-hexyl-4-[hydroxy-(p-tolyl)methylene]-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCCCN1C(C(=C(c2ccc(cc2)C)O)C(=O)C1=O)c3cccc(c3)N(=O)=O
InChi [?]:
InChI=1/C24H26N2O5/c1-3-4-5-6-14-25-21(18-8-7-9-19(15-18)26(30)31)20(23(28)24(25)29)22(27)17-12-10-16(2)11-13-17/h7-13,15,21,27H,3-6,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,4,5,25,24,26,13,15,12,16,6,28,14,11,23,27,9,8,10,19,21,7,29,18,20,22,30,31/E:(10,11)(12,13)(30,31)/CRV:26.5/rA:31cCCCCCCNCCCCCCCCCCOCOCOCCCCCCNOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;s27;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.96474 |
Area: | 618.492 |
Solvation: | -8.49756 |
Coulombic: | -57.4728 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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