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Chemical ID: 5678965
Chemical ID:
5678965
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-1-(2-methoxyethyl)-5-(4-tert-butylphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(cc3)C(C)(C)C)O
InChi [?]:
InChI=1/C25H29NO4/c1-16-6-8-18(9-7-16)22(27)20-21(26(14-15-30-5)24(29)23(20)28)17-10-12-19(13-11-17)25(2,3)4/h6-13,21,27H,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,19,3,7,4,6,21,25,22,24,16,17,2,20,5,23,9,10,8,14,12,26,11,30,15,13,18/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCCCNCOCOCCOCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s10;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.60567 |
Area: | 596.494 |
Solvation: | -5.30669 |
Coulombic: | -53.1184 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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