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Chemical ID: 5781117
Chemical ID:
5781117
Name [?]:
[4-[3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)C=Cc2cccc(c2)Cl
InChi [?]:
InChI=1/C20H19ClO3/c1-20(2,3)19(23)24-17-10-8-15(9-11-17)18(22)12-7-14-5-4-6-16(21)13-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,19,21,17,10,12,9,13,16,23,18,11,22,8,14,5,2,24,15,6,7/E:(1,2,3)(8,9)(10,11)/rA:24nCCCCCOOCCCCCCCOCCCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1935 |
Area: | 563.934 |
Solvation: | -2.90483 |
Coulombic: | -29.8759 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 342.816 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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