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Chemical ID: 4085481
Chemical ID:
4085481
Name [?]:
3-(3,4-dimethoxyphenyl)-2-phenyl-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1OC)C=C(C#N)c2ccccc2
InChi [?]:
InChI=1/C17H15NO2/c1-19-16-9-8-13(11-17(16)20-2)10-15(12-18)14-6-4-3-5-7-14/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,17,19,16,20,5,4,11,7,13,6,15,12,3,8,14,2,9/E:(4,5)(6,7)/rA:20nCOCCCCCCOCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;t13;s12;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.06064 |
Area: | 474.462 |
Solvation: | -4.80092 |
Coulombic: | -19.89 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 265.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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