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Chemical ID: 4110015
Chemical ID:
4110015
Name [?]:
1-(4-fluorophenyl)-3-(4-phenoxyphenyl)amino-pyrrolidine-2,5-dione
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)NC3CC(=O)N(C3=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H17FN2O3/c23-15-6-10-17(11-7-15)25-21(26)14-20(22(25)27)24-16-8-12-19(13-9-16)28-18-4-2-1-3-5-18/h1-13,20,24H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,26,10,12,23,27,9,13,16,25,11,22,4,8,15,17,20,28,14,19,18,21,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28cCCCCCCOCCCCCCNCCCONCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s17;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17FN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23879 |
Area: | 576.116 |
Solvation: | -5.1641 |
Coulombic: | -48.0108 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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