Chemical ID: 7048436

COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F
Chemical ID:
7048436
Name [?]:
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F
InChi [?]:
InChI=1/C25H17F5O6/c1-32-17-7-11(8-18(33-2)25(17)34-3)6-16-24(31)13-5-4-12(9-15(13)36-16)35-10-14-19(26)21(28)23(30)22(29)20(14)27/h4-9H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,19,18,13,4,6,21,25,5,20,17,26,22,14,3,7,27,31,28,30,29,15,8,36,32,35,33,34,16,2,11,9,24,23/E:(1,2)(7,8)(17,18)(19,20)(21,22)(26,27)(28,29)(32,33)/rA:36nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCFFFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s31;s30;s29;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H17F5O6
All Atoms:53
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:4.71577
Area:678.259
Solvation:-12.2407
Coulombic:-59.8007
Bond Count [?]
All:39
Single:28
Double:11
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:508.391
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.41
LogP (Chemaxon):4.79

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