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Chemical ID: 5347927
Chemical ID:
5347927
Name [?]:
2-cyano-3-(3-hydroxy-4-methoxy-phenyl)-N-(1-phenylethyl)prop-2-enamide
SMILES [?]:
CC(c1ccccc1)NC(=O)C(=Cc2ccc(c(c2)O)OC)C#N
InChi [?]:
InChI=1/C19H18N2O3/c1-13(15-6-4-3-5-7-15)21-19(23)16(12-20)10-14-8-9-18(24-2)17(22)11-14/h3-11,13,22H,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,22,6,5,7,4,8,15,16,13,19,23,2,14,3,12,18,17,10,24,9,20,11,21/E:(4,5)(6,7)/rA:24cCCCCCCCCNCOCCCCCCCCOOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s12;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.8047 |
Area: | 544.72 |
Solvation: | -4.8133 |
Coulombic: | -49.916 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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