Chemical ID: 7004644

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl)Cl
Chemical ID:
7004644
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C22H13Cl3O3/c23-16-9-5-14(20(25)13-16)8-12-21(26)15-6-10-17(11-7-15)28-22(27)18-3-1-2-4-19(18)24/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,12,14,19,22,11,15,18,24,20,13,23,10,5,4,25,16,7,27,28,26,17,8,9/E:(6,7)(10,11)/rA:28nCCCCCCCOOCCCCCCCOCCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H13Cl3O3
All Atoms:41
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.322
Area:660.277
Solvation:-3.18492
Coulombic:-32.0454
Bond Count [?]
All:30
Single:18
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:431.695
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.22
LogP (Chemaxon):6.8

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