Chemical ID: 4145129

CCOc1ccc2c(c1)oc(c(c2=O)Oc3cc(cc(c3)C)C)C(F)(F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue