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Chemical ID: 5275814
Chemical ID:
5275814
Name [?]:
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Cl)Cl
InChi [?]:
InChI=1/C22H14Cl2O3/c23-19-7-3-1-5-15(19)11-14-21(25)16-9-12-17(13-10-16)27-22(26)18-6-2-4-8-20(18)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,22,2,23,6,21,3,24,12,16,7,13,15,8,5,11,14,20,4,25,9,18,27,26,10,19,17/E:(9,10)(12,13)/rA:27nCCCCCCCCCOCCCCCCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Cl2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1926 |
Area: | 606.079 |
Solvation: | -2.9594 |
Coulombic: | -32.0788 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.59 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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