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Chemical ID: 5527054
Chemical ID:
5527054
Name [?]:
3-(4-butoxy-3-methoxy-phenyl)-2-phenyl-prop-2-enenitrile
SMILES [?]:
CCCCOc1ccc(cc1OC)C=C(C#N)c2ccccc2
InChi [?]:
InChI=1/C20H21NO2/c1-3-4-12-23-19-11-10-16(14-20(19)22-2)13-18(15-21)17-8-6-5-7-9-17/h5-11,13-14H,3-4,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,3,21,20,22,19,23,8,7,4,14,10,16,9,18,15,6,11,17,12,5/E:(6,7)(8,9)/rA:23nCCCCOCCCCCCOCCCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;t16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23113 |
Area: | 555.379 |
Solvation: | -4.65336 |
Coulombic: | -20.9465 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 307.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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