Chemical ID: 5535582

c1ccc(cc1)C(=O)C(=Cc2ccccc2OC(=O)c3ccc(cc3)Br)C#N
Chemical ID:
5535582
Name [?]:
[2-(2-cyano-3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)C(=O)C(=Cc2ccccc2OC(=O)c3ccc(cc3)Br)C#N
InChi [?]:
InChI=1/C23H14BrNO3/c24-20-12-10-17(11-13-20)23(27)28-21-9-5-4-8-18(21)14-19(15-25)22(26)16-6-2-1-3-7-16/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,21,25,22,24,10,27,4,20,11,9,23,16,7,18,26,28,8,19,17/E:(2,3)(6,7)(10,11)(12,13)/rA:28nCCCCCCCOCCCCCCCCOCOCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s9;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H14BrNO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.5804
Area:610.936
Solvation:-2.69298
Coulombic:-35.7229
Bond Count [?]
All:30
Single:17
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:432.266
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.37
LogP (Chemaxon):5.88

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue