Chemical ID: 6145089

CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c3cc4ccccc4o3)C(F)(F)F
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

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Descriptor Annotations

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