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Chemical ID: 7048438
Chemical ID:
7048438
Name [?]:
2-[(2,4-dimethoxyphenyl)methylene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F
InChi [?]:
InChI=1/C24H15F5O5/c1-31-12-4-3-11(16(8-12)32-2)7-18-24(30)14-6-5-13(9-17(14)34-18)33-10-15-19(25)21(27)23(29)22(28)20(15)26/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,17,16,11,8,19,23,6,3,18,15,24,7,20,12,25,29,26,28,27,13,34,30,33,31,32,14,2,9,22,21/E:(19,20)(21,22)(25,26)(27,28)/rA:34nCOCCCCCCOCCCCOCCCCCCOOCCCCCCCFFFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;s28;s27;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H15F5O5 |
All Atoms: | 49 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50546 |
Area: | 657.223 |
Solvation: | -9.92512 |
Coulombic: | -53.0684 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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