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Chemical ID: 5708889
Chemical ID:
5708889
Name [?]:
5-(4-fluorophenyl)-1-(2-furylmethyl)-4-(hydroxy-phenyl-methylene)-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccco3)c4ccc(cc4)F)O
InChi [?]:
InChI=1/C22H16FNO4/c23-16-10-8-14(9-11-16)19-18(20(25)15-5-2-1-3-6-15)21(26)22(27)24(19)13-17-7-4-12-28-17/h1-12,19,25H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,3,5,17,22,26,23,25,19,15,21,4,24,16,8,9,7,13,11,27,10,28,14,12,20/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCCCNCOCOCCCCCOCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;d11;s8s11;d13;s10;s15;d16;s17;d18;s16s19;s9;s21;d22;s23;d24;d21s25;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16FNO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.68896 |
Area: | 511.395 |
Solvation: | -5.09592 |
Coulombic: | -55.5788 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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