Chemical ID: 5182303

COc1cc(cc(c1OC)OC)C=C(C#N)c2cccc3c2cccc3
Chemical ID:
5182303
Name [?]:
2-(1-naphthyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C(C#N)c2cccc3c2cccc3
InChi [?]:
InChI=1/C22H19NO3/c1-24-20-12-15(13-21(25-2)22(20)26-3)11-17(14-23)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,25,24,19,26,20,23,18,13,4,6,15,5,21,14,22,17,3,7,8,16,2,11,9/E:(1,2)(12,13)(20,21)(24,25)/rA:26nCOCCCCCCOCOCCCCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;t15;s14;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19NO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.82531
Area:549.737
Solvation:-5.91812
Coulombic:-27.9489
Bond Count [?]
All:28
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:345.391
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.48
LogP (Chemaxon):4.23

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