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Chemical ID: 7048436
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
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Experimental Annotations
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Descriptor Annotations
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