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Chemical ID: 6882326
Chemical ID:
6882326
Name [?]:
2-ethoxyethyl 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILES [?]:
CCOCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c3ccccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C22H18ClF3O6/c1-2-29-9-10-30-18(27)12-31-13-7-8-15-17(11-13)32-21(22(24,25)26)19(20(15)28)14-5-3-4-6-16(14)23/h3-8,11H,2,9-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,12,13,4,5,16,9,11,22,14,27,15,7,19,20,18,29,28,30,31,32,8,21,3,6,10,17/E:(24,25,26)/rA:32nCCOCCOCOCOCCCCCCOCCCOCCCCCCClCFFF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s14s19;d20;s19;s22;d23;s24;d25;d22s26;s27;s18;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClF3O6 |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64539 |
Area: | 666.846 |
Solvation: | -7.02577 |
Coulombic: | -69.9838 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.823 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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