Chemical ID: 5781349

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)Br)Cl
Chemical ID:
5781349
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C22H14BrClO3/c23-17-10-8-16(9-11-17)21(25)14-7-15-5-12-18(13-6-15)27-22(26)19-3-1-2-4-20(19)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,14,16,21,25,22,24,11,15,17,13,20,23,10,5,4,18,7,26,27,19,8,9/E:(5,6)(8,9)(10,11)(12,13)/rA:27nCCCCCCCOOCCCCCCCCCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14BrClO3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.9797
Area:603.104
Solvation:-3.09787
Coulombic:-31.4886
Bond Count [?]
All:29
Single:17
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:441.701
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.77
LogP (Chemaxon):6.55

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