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Chemical ID: 6145089
Chemical ID:
6145089
Name [?]:
[3-benzofuran-2-yl-6-ethyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
SMILES [?]:
CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c3cc4ccccc4o3)C(F)(F)F
InChi [?]:
InChI=1/C22H15F3O5/c1-3-12-8-14-17(10-16(12)28-11(2)26)30-21(22(23,24)25)19(20(14)27)18-9-13-6-4-5-7-15(13)29-18/h4-10H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,22,23,21,24,4,19,7,10,3,20,5,25,8,6,18,15,16,14,27,28,29,30,11,17,9,26,13/E:(23,24,25)/rA:30nCCCCCCCCOCOCOCCCOCCCCCCCCOCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s6;s13;d14;s5s15;d16;s15;d18;s19;s20;d21;s22;d23;d20s24;s18s25;s14;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15F3O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.131 |
Area: | 580.91 |
Solvation: | -4.39177 |
Coulombic: | -60.1925 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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