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Chemical ID: 5620022
Chemical ID:
5620022
Name [?]:
2-[(4,4-dimethyl-2,6-dioxo-cyclohexyl)-(2-fluorophenyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
SMILES [?]:
CC1(CC(=O)C(C(=O)C1)C(c2ccccc2F)C3C(=O)CC(CC3=O)(C)C)C
InChi [?]:
InChI=1/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-7-5-6-8-14(13)24)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,26,27,13,14,12,15,3,9,21,23,11,16,4,7,19,24,10,6,18,2,22,17,5,8,20,25/E:(1,2,3,4)(9,10,11,12)(15,16,17,18)(20,21)(22,23)(25,26,27,28)/rA:28nCCCCOCCOCCCCCCCCFCCOCCCCOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s2s7;s6;s10;s11;d12;s13;d14;d11s15;s16;s10;s18;d19;s19;s21;s22;s18s23;d24;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27FO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32948 |
Area: | 518.456 |
Solvation: | -5.63193 |
Coulombic: | -31.6784 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 386.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.42 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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