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Chemical ID: 4740908
Chemical ID:
4740908
Name [?]:
3-(3,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1OC)C=C(C#N)c2ccc(cc2)O
InChi [?]:
InChI=1/C17H15NO3/c1-20-16-8-3-12(10-17(16)21-2)9-14(11-18)13-4-6-15(19)7-5-13/h3-10,19H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,16,20,17,19,4,11,7,13,6,15,12,18,3,8,14,21,2,9/E:(4,5)(6,7)/rA:21nCOCCCCCCOCCCCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;t13;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.42491 |
Area: | 490.783 |
Solvation: | -5.84467 |
Coulombic: | -34.6201 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 281.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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