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Chemical ID: 4160266
Chemical ID:
4160266
Name [?]:
[4-[2-(4-chlorophenyl)-2-cyano-vinyl]-2-methoxy-phenyl] 3-methylbut-2-enoate
SMILES [?]:
CC(=CC(=O)Oc1ccc(cc1OC)C=C(C#N)c2ccc(cc2)Cl)C
InChi [?]:
InChI=1/C21H18ClNO3/c1-14(2)10-21(24)26-19-9-4-15(12-20(19)25-3)11-17(13-23)16-5-7-18(22)8-6-16/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,14,9,20,24,21,23,8,3,15,11,17,2,10,19,16,22,7,12,4,25,18,5,13,6/E:(1,2)(5,6)(7,8)/rA:26nCCCCOOCCCCCCOCCCCNCCCCCCClC/rB:s1;d2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;t17;s16;s19;d20;s21;d22;d19s23;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4481 |
Area: | 609.231 |
Solvation: | -3.78271 |
Coulombic: | -33.108 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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