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Chemical ID: 6834423
Chemical ID:
6834423
Name [?]:
(4-tert-butylphenyl) 2-cyano-3-phenyl-prop-2-enoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)OC(=O)C(=Cc2ccccc2)C#N
InChi [?]:
InChI=1/C20H19NO2/c1-20(2,3)17-9-11-18(12-10-17)23-19(22)16(14-21)13-15-7-5-4-6-8-15/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,21,6,10,7,9,15,22,16,14,5,8,12,2,23,13,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCCCCOCOCCCCCCCCCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s14;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO2 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0809 |
Area: | 531.33 |
Solvation: | -2.20238 |
Coulombic: | -25.9001 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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