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Chemical ID: 7048494
Chemical ID:
7048494
Name [?]:
6-[2-(4-bromophenyl)-2-oxo-ethoxy]-2-[(4-fluorophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Br)F
InChi [?]:
InChI=1/C23H14BrFO4/c24-16-5-3-15(4-6-16)20(26)13-28-18-9-10-19-21(12-18)29-22(23(19)27)11-14-1-7-17(25)8-2-14/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,23,27,24,26,2,4,13,12,7,15,19,6,22,25,3,14,11,20,16,8,9,28,29,21,10,18,17/E:(1,2)(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCOCCCCCCOOCCOCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H14BrFO4 |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60708 |
Area: | 626.866 |
Solvation: | -6.06458 |
Coulombic: | -37.5224 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 453.257 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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