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Chemical ID: 6841155
Chemical ID:
6841155
Name [?]:
methyl 2-[3-(1-naphthyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILES [?]:
COC(=O)COc1ccc2c(c1)oc(c(c2=O)c3cccc4c3cccc4)C(F)(F)F
InChi [?]:
InChI=1/C23H15F3O5/c1-29-19(27)12-30-14-9-10-17-18(11-14)31-22(23(24,25)26)20(21(17)28)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,20,27,21,24,19,8,9,12,5,22,7,23,18,10,11,3,15,16,14,28,29,30,31,4,17,2,6,13/E:(24,25,26)/rA:31nCOCOCOCCCCCCOCCCOCCCCCCCCCCCFFF/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s10s15;d16;s15;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s14;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15F3O5 |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18532 |
Area: | 595.897 |
Solvation: | -5.7121 |
Coulombic: | -62.8129 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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