Chemical ID: 6877985

c1cc(ccc1c2c(=O)c3ccc(cc3oc2C(F)(F)F)OC(=O)COc4ccc(cc4)Cl)Cl
Chemical ID:
6877985
Name [?]:
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)acetate
SMILES [?]:
c1cc(ccc1c2c(=O)c3ccc(cc3oc2C(F)(F)F)OC(=O)COc4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C24H13Cl2F3O5/c25-14-3-1-13(2-4-14)21-22(31)18-10-9-17(11-19(18)34-23(21)24(27,28)29)33-20(30)12-32-16-7-5-15(26)6-8-16/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,29,31,28,32,12,11,14,25,6,3,30,27,13,10,15,23,7,8,17,18,34,33,19,20,21,24,9,26,22,16/E:(1,2)(3,4)(5,6)(7,8)(27,28,29)/rA:34nCCCCCCCCOCCCCCCOCCFFFOCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s17;s18;s18;s18;s13;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H13Cl2F3O5
All Atoms:47
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.0028
Area:697.635
Solvation:-5.4381
Coulombic:-63.5308
Bond Count [?]
All:37
Single:25
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:509.258
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.63
LogP (Chemaxon):6.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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