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Chemical ID: 5490730
Chemical ID:
5490730
Name [?]:
N-benzyl-3-(4-butoxy-3-ethoxy-phenyl)-2-cyano-prop-2-enamide
SMILES [?]:
CCCCOc1ccc(cc1OCC)C=C(C#N)C(=O)NCc2ccccc2
InChi [?]:
InChI=1/C23H26N2O3/c1-3-5-13-28-21-12-11-19(15-22(21)27-4-2)14-20(16-24)23(26)25-17-18-9-7-6-8-10-18/h6-12,14-15H,3-5,13,17H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,14,2,13,3,26,25,27,24,28,8,7,4,15,10,17,22,23,9,16,6,11,19,18,21,20,12,5/E:(7,8)(9,10)/rA:28nCCCCOCCCCCCOCCCCCNCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;w15;s16;t17;s16;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3026 |
Area: | 665.916 |
Solvation: | -5.34528 |
Coulombic: | -42.172 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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