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Chemical ID: 7048440
Chemical ID:
7048440
Name [?]:
2-[(4-isopropylphenyl)methylene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F
InChi [?]:
InChI=1/C25H17F5O3/c1-12(2)14-5-3-13(4-6-14)9-19-25(31)16-8-7-15(10-18(16)33-19)32-11-17-20(26)22(28)24(30)23(29)21(17)27/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,8,5,9,16,15,10,18,22,2,7,4,17,14,23,19,11,24,28,25,27,26,12,33,29,32,30,31,13,21,20/E:(1,2)(3,4)(5,6)(20,21)(22,23)(26,27)(28,29)/rA:33nCCCCCCCCCCCCOCCCCCCOOCCCCCCCFFFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s28;s27;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17F5O3 |
All Atoms: | 50 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45892 |
Area: | 650.198 |
Solvation: | -7.79604 |
Coulombic: | -40.4105 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.393 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.47 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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