Chemical ID: 7039897

Cc1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br
Chemical ID:
7039897
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H17BrO3/c1-16-5-8-19(9-6-16)23(26)27-21-4-2-3-17(15-21)7-14-22(25)18-10-12-20(24)13-11-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,3,7,17,4,6,22,26,23,25,18,16,2,15,21,5,24,11,19,8,27,20,9,10/E:(5,6)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCOOCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrO3
All Atoms:44
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.7924
Area:624.779
Solvation:-2.82713
Coulombic:-32.145
Bond Count [?]
All:29
Single:17
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:421.283
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.58
LogP (Chemaxon):6.5

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