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Chemical ID: 5295816
Chemical ID:
5295816
Name [?]:
2-[(3-bromophenyl)methylene]-6-phenacyloxy-benzofuran-3-one
SMILES [?]:
c1ccc(cc1)C(=O)COc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
InChi [?]:
InChI=1/C23H15BrO4/c24-17-8-4-5-15(11-17)12-22-23(26)19-10-9-18(13-21(19)28-22)27-14-20(25)16-6-2-1-3-7-16/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,21,3,5,23,12,13,25,19,16,9,20,4,24,11,14,7,15,18,27,26,8,28,10,17/E:(2,3)(6,7)/rA:28nCCCCCCCOCOCCCCCCOCCCCCCCCBrCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s14s18;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15BrO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2822 |
Area: | 617.849 |
Solvation: | -5.16404 |
Coulombic: | -34.725 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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