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Chemical ID: 5808925
Chemical ID:
5808925
Name [?]:
4-acetyl-5-(4-fluorophenyl)-1-(3-hexoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1cccc(c1)N2C(C(=C(C2=O)O)C(=O)C)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H26FNO4/c1-3-4-5-6-14-30-20-9-7-8-19(15-20)26-22(17-10-12-18(25)13-11-17)21(16(2)27)23(28)24(26)29/h7-13,15,22,28H,3-6,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,3,4,5,10,11,9,25,29,26,28,6,13,21,24,27,12,8,16,15,17,18,30,14,22,20,19,7/E:(10,11)(12,13)/rA:30cCCCCCCOCCCCCCNCCCCOOCOCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s14s17;d18;s17;s16;d21;s21;s15;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26FNO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.47279 |
Area: | 640.575 |
Solvation: | -6.54158 |
Coulombic: | -52.5509 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.61 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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