Chemical ID: 7040067

COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccc(cc3)Br
Chemical ID:
7040067
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H17BrO4/c1-27-22-15-16(7-13-20(25)17-9-11-19(24)12-10-17)8-14-21(22)28-23(26)18-5-3-2-4-6-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,18,6,23,27,24,26,19,7,4,5,22,12,25,20,8,3,10,28,21,11,2,9/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCOCCCCCCOCOCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrO4
All Atoms:45
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.804
Area:634.798
Solvation:-4.06596
Coulombic:-39.5769
Bond Count [?]
All:30
Single:18
Double:12
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:437.283
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.79
LogP (Chemaxon):5.78

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