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Chemical ID: 6854565
Chemical ID:
6854565
Name [?]:
[4-(2-carbamoyl-2-cyano-vinyl)-2-methoxy-phenyl] 4-(4-tert-butylphenoxy)butanoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCCC(=O)Oc2ccc(cc2OC)C=C(C#N)C(=O)N
InChi [?]:
InChI=1/C25H28N2O5/c1-25(2,3)19-8-10-20(11-9-19)31-13-5-6-23(28)32-21-12-7-17(15-22(21)30-4)14-18(16-26)24(27)29/h7-12,14-15H,5-6,13H2,1-4H3,(H2,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,13,14,20,6,10,7,9,19,12,26,22,28,21,27,5,8,18,23,15,30,2,29,32,16,31,24,11,17/E:(1,2,3)(8,9)(10,11)/rA:32nCCCCCCCCCCOCCCCOOCCCCCCOCCCCNCON/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s21;w26;s27;t28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O5 |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5167 |
Area: | 718.525 |
Solvation: | -6.44646 |
Coulombic: | -62.4482 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 436.5 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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