Chemical ID: 4879323

COc1cc(cc(c1OC)OC)C=C(C#N)c2nc3ccccc3o2
Chemical ID:
4879323
Name [?]:
2-benzooxazol-2-yl-3-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C(C#N)c2nc3ccccc3o2
InChi [?]:
InChI=1/C19H16N2O4/c1-22-16-9-12(10-17(23-2)18(16)24-3)8-13(11-20)19-21-14-6-4-5-7-15(14)25-19/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,21,22,20,23,13,4,6,15,5,14,19,24,3,7,8,17,16,18,2,11,9,25/E:(1,2)(9,10)(16,17)(22,23)/rA:25nCOCCCCCCOCOCCCCNCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;t15;s14;d17;s18;s19;d20;s21;d22;d19s23;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.1778
Area:537.594
Solvation:-6.26205
Coulombic:-40.4133
Bond Count [?]
All:27
Single:18
Double:8
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:336.341
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.42
LogP (Chemaxon):3.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue