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Chemical ID: 4894017
Chemical ID:
4894017
Name [?]:
2-[(2-bromophenyl)methylene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F)Br
InChi [?]:
InChI=1/C22H10BrF5O3/c23-14-4-2-1-3-10(14)7-16-22(29)12-6-5-11(8-15(12)31-16)30-9-13-17(24)19(26)21(28)20(27)18(13)25/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,12,7,15,19,5,14,11,20,4,16,8,21,25,22,24,23,9,31,30,26,29,27,28,10,18,17/E:(17,18)(19,20)(24,25)(26,27)/rA:31nCCCCCCCCCOCCCCCCOOCCCCCCCFFFFFBr/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s25;s24;s23;s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H10BrF5O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.19113 |
Area: | 600.746 |
Solvation: | -7.82751 |
Coulombic: | -39.7113 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 497.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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