Chemical ID: 5280552

CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c3ccc(cc3)OC)C(F)(F)F
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

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Descriptor Annotations

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