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Chemical ID: 5720736
Chemical ID:
5720736
Name [?]:
2-(3,4-diethoxyphenyl)-3-phenyl-prop-2-enenitrile
SMILES [?]:
CCOc1ccc(cc1OCC)C(=Cc2ccccc2)C#N
InChi [?]:
InChI=1/C19H19NO2/c1-3-21-18-11-10-16(13-19(18)22-4-2)17(14-20)12-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,18,17,19,16,20,6,5,14,8,21,15,7,13,4,9,22,3,10/E:(6,7)(8,9)/rA:22nCCOCCCCCCOCCCCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;s15;d16;s17;d18;d15s19;s13;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3698 |
Area: | 517.178 |
Solvation: | -4.55966 |
Coulombic: | -20.2416 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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