ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7253212

Chemical ID:

7253212

Name [?]:

2-(2-methoxy-4-prop-1-enyl-phenoxy)-N-(4-methylcyclohexyl)-acetamide

SMILES [?]:

CC=Cc1ccc(c(c1)OC)OCC(=O)NC2CCC(CC2)C

InChi [?]:

InChI=1/C19H27NO3/c1-4-5-15-8-11-17(18(12-15)22-3)23-13-19(21)20-16-9-6-14(2)7-10-16/h4-5,8,11-12,14,16H,6-7,9-10,13H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,23,11,2,3,19,21,5,18,22,6,9,13,20,4,17,7,8,14,16,15,10,12/E:(6,7)(9,10)/rA:23nCCCCCCCCCOCOCCONCCCCCCC/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7;s12;s13;d14;s14;s16;s17;s18;s19;s20;s17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇NO₃
All Atoms:	50
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.96836
Area:	556.006
Solvation:	-5.93179
Coulombic:	-36.9064

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.423
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.55
LogP (Chemaxon):	3.38

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