Chemical ID: 7040395

c1ccc(c(c1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br)Br
Chemical ID:
7040395
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br)Br
InChi [?]:
InChI=1/C22H14Br2O3/c23-17-11-9-16(10-12-17)21(25)13-8-15-4-3-5-18(14-15)27-22(26)19-6-1-2-7-20(19)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,12,13,11,6,3,16,21,25,22,24,17,15,14,20,23,10,5,4,18,7,26,27,19,8,9/E:(9,10)(11,12)/rA:27nCCCCCCCOOCCCCCCCCCOCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;w16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14Br2O3
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.644
Area:623.524
Solvation:-2.94409
Coulombic:-31.7828
Bond Count [?]
All:29
Single:17
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:486.153
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.95
LogP (Chemaxon):6.83

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