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Chemical ID: 5683911
Chemical ID:
5683911
Name [?]:
4-(hydroxy-phenyl-methylene)-1-(3-methoxypropyl)-5-(p-tolyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCCOC
InChi [?]:
InChI=1/C22H23NO4/c1-15-9-11-16(12-10-15)19-18(20(24)17-7-4-3-5-8-17)21(25)22(26)23(19)13-6-14-27-2/h3-5,7-12,19,24H,6,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,14,13,15,24,12,16,3,7,4,6,23,25,2,5,11,9,8,10,18,20,22,17,19,21,26/E:(4,5)(7,8)(9,10)(11,12)/rA:27cCCCCCCCCCCCCCCCCOCOCONCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s18;d20;s8s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.49268 |
Area: | 576.431 |
Solvation: | -4.91809 |
Coulombic: | -53.3118 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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