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Chemical ID: 7027287
Chemical ID:
7027287
Name [?]:
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 4-chlorobutanoate
SMILES [?]:
c1ccc(cc1)c2c(=O)c3ccc(cc3oc2C(F)(F)F)OC(=O)CCCCl
InChi [?]:
InChI=1/C20H14ClF3O4/c21-10-4-7-16(25)27-13-8-9-14-15(11-13)28-19(20(22,23)24)17(18(14)26)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,26,3,5,25,12,11,27,14,4,13,10,15,23,7,8,17,18,28,19,20,21,24,9,22,16/E:(2,3)(5,6)(22,23,24)/rA:28nCCCCCCCCOCCCCCCOCCFFFOCOCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s17;s18;s18;s18;s13;s22;d23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClF3O4 |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6477 |
Area: | 590.442 |
Solvation: | -4.11335 |
Coulombic: | -54.3462 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.771 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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