ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6850561

Chemical ID:

6850561

Name [?]:

4-(4-chloro-3,5-dimethyl-phenoxy)-N-(1-phenylethyl)butanamide

SMILES [?]:

Cc1cc(cc(c1Cl)C)OCCCC(=O)NC(C)c2ccccc2

InChi [?]:

InChI=1/C20H24ClNO2/c1-14-12-18(13-15(2)20(14)21)24-11-7-10-19(23)22-16(3)17-8-5-4-6-9-17/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,9,18,22,21,23,12,20,24,13,11,3,5,2,6,17,19,4,14,7,8,16,15,10/E:(1,2)(5,6)(8,9)(12,13)(14,15)/rA:24cCCCCCCCClCOCCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;d14;s14;s16;s17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄ClNO₂
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2844
Area:	593.667
Solvation:	-3.55729
Coulombic:	-30.0097

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	345.863
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.93
LogP (Chemaxon):	4.79

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