Chemical ID: 5295816

c1ccc(cc1)C(=O)COc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
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

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Descriptor Annotations

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