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Chemical ID: 6662437
Chemical ID:
6662437
Name [?]:
3-(3,4-dimethoxyphenyl)-2-(p-tolyl)prop-2-enenitrile
SMILES [?]:
Cc1ccc(cc1)C(=Cc2ccc(c(c2)OC)OC)C#N
InChi [?]:
InChI=1/C18H17NO2/c1-13-4-7-15(8-5-13)16(12-19)10-14-6-9-17(20-2)18(11-14)21-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,17,3,7,11,4,6,12,9,15,20,2,10,5,8,13,14,21,18,16/E:(4,5)(7,8)/rA:21nCCCCCCCCCCCCCCCOCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s8;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36218 |
Area: | 487.286 |
Solvation: | -4.81997 |
Coulombic: | -19.6184 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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