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Chemical ID: 5682879
Chemical ID:
5682879
Name [?]:
1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(p-tolyl)methylene]-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccc(cc2)C)O)C(=O)C1=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H27NO5/c1-5-6-13-25-21(17-11-12-18(29-3)19(14-17)30-4)20(23(27)24(25)28)22(26)16-9-7-15(2)8-10-16/h7-12,14,21,26H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,30,28,2,3,11,13,10,14,22,23,4,26,12,9,21,24,25,7,6,8,17,19,5,16,18,20,29,27/E:(7,8)(9,10)/rA:30cCCCCNCCCCCCCCCCOCOCOCCCCCCOCOC/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;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.19063 |
Area: | 601.583 |
Solvation: | -6.84895 |
Coulombic: | -58.7552 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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