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Chemical ID: 4145129
Chemical ID:
4145129
Name [?]:
3-(3,5-dimethylphenoxy)-7-ethoxy-2-(trifluoromethyl)chromen-4-one
SMILES [?]:
CCOc1ccc2c(c1)oc(c(c2=O)Oc3cc(cc(c3)C)C)C(F)(F)F
InChi [?]:
InChI=1/C20H17F3O4/c1-4-25-13-5-6-15-16(10-13)27-19(20(21,22)23)18(17(15)24)26-14-8-11(2)7-12(3)9-14/h5-10H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,5,6,19,21,17,9,20,18,4,16,7,8,13,12,11,24,25,26,27,14,3,15,10/E:(2,3)(8,9)(11,12)(21,22,23)/rA:27nCCOCCCCCCOCCCOOCCCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s7s12;d13;s12;s15;s16;d17;s18;d19;d16s20;s20;s18;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22748 |
Area: | 543.495 |
Solvation: | -4.3599 |
Coulombic: | -51.1986 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.342 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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