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Chemical ID: 6877985
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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