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Chemical ID: 5280552
Chemical ID:
5280552
Name [?]:
ethyl 2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c3ccc(cc3)OC)C(F)(F)F
InChi [?]:
InChI=1/C21H17F3O6/c1-3-28-17(25)11-29-14-8-9-15-16(10-14)30-20(21(22,23)24)18(19(15)26)12-4-6-13(27-2)7-5-12/h4-10H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,20,24,21,23,9,10,13,6,19,22,8,11,12,4,16,17,15,27,28,29,30,5,18,25,3,7,14/E:(4,5)(6,7)(22,23,24)/rA:30nCCOCOCOCCCCCCOCCCOCCCCCCOCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s11s16;d17;s16;s19;d20;s21;d22;d19s23;s22;s25;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17F3O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.44927 |
Area: | 610.699 |
Solvation: | -6.81822 |
Coulombic: | -68.6281 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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