ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4361916

Chemical ID:

4361916

Name [?]:

2,4-dichloro-N-[1-(4-ethoxyphenyl)ethyl]benzamide

SMILES [?]:

CCOc1ccc(cc1)C(C)NC(=O)c2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C17H17Cl2NO2/c1-3-22-14-7-4-12(5-8-14)11(2)20-17(21)15-9-6-13(18)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,11,2,6,8,17,5,9,16,19,10,7,18,4,15,20,13,22,21,12,14,3/E:(4,5)(7,8)/rA:22cCCOCCCCCCCCNCOCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇Cl₂NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3634
Area:	547.45
Solvation:	-3.32286
Coulombic:	-31.0082

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	338.228
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.24
LogP (Chemaxon):	4.26

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