ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6662437

Chemical ID:

6662437

Name [?]:

3-(3,4-dimethoxyphenyl)-2-(p-tolyl)prop-2-enenitrile

SMILES [?]:

Cc1ccc(cc1)C(=Cc2ccc(c(c2)OC)OC)C#N

InChi [?]:

InChI=1/C18H17NO2/c1-13-4-7-15(8-5-13)16(12-19)10-14-6-9-17(20-2)18(11-14)21-3/h4-11H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,17,3,7,11,4,6,12,9,15,20,2,10,5,8,13,14,21,18,16/E:(4,5)(7,8)/rA:21nCCCCCCCCCCCCCCCOCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s8;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.36218
Area:	487.286
Solvation:	-4.81997
Coulombic:	-19.6184

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	279.333
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.87
LogP (Chemaxon):	3.95

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value