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Chemical ID: 7048411
Chemical ID:
7048411
Name [?]:
6-[(2-chloro-6-fluoro-phenyl)methoxy]-2-(p-tolylmethylene)benzofuran-3-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)F
InChi [?]:
InChI=1/C23H16ClFO3/c1-14-5-7-15(8-6-14)11-22-23(26)17-10-9-16(12-21(17)28-22)27-13-18-19(24)3-2-4-20(18)25/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,3,7,4,6,14,13,8,16,20,2,5,15,12,21,26,22,17,9,10,27,28,11,19,18/E:(5,6)(7,8)/rA:28nCCCCCCCCCCOCCCCCCOOCCCCCCCClF/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s20;s21;d22;s23;d24;d21s25;s26;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16ClFO3 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9482 |
Area: | 601.166 |
Solvation: | -4.08098 |
Coulombic: | -31.1737 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.822 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.48 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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