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Chemical ID: 5279619
Chemical ID:
5279619
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylene]-6-[(4-fluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
c1cc(c(c(c1)Cl)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)F)F
InChi [?]:
InChI=1/C22H13ClF2O3/c23-18-2-1-3-19(25)17(18)11-21-22(26)16-9-8-15(10-20(16)28-21)27-12-13-4-6-14(24)7-5-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,6,2,22,26,23,25,14,13,16,8,20,21,24,15,12,4,5,3,17,9,10,7,27,28,11,19,18/E:(4,5)(6,7)/rA:28nCCCCCCClCCCOCCCCCCOOCCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s20;s21;d22;s23;d24;d21s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13ClF2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29045 |
Area: | 571.063 |
Solvation: | -4.98613 |
Coulombic: | -34.2033 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.786 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.2 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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