Chemical ID: 7040110

c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=CC(=O)c3ccc(cc3)Br
Chemical ID:
7040110
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14BrClO3/c23-18-9-5-16(6-10-18)21(25)13-4-15-2-1-3-20(14-15)27-22(26)17-7-11-19(24)12-8-17/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,17,22,26,11,15,23,25,12,14,18,4,3,21,10,24,13,5,19,8,27,16,20,9,7/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCOCOCCCCCCClCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14BrClO3
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.1404
Area:640.25
Solvation:-2.86582
Coulombic:-32.2552
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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