ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7297242

Chemical ID:

7297242

Name [?]:

4-(4-acetylphenoxy)-N-(3-chlorophenyl)-butanamide

SMILES [?]:

CC(=O)c1ccc(cc1)OCCCC(=O)Nc2cccc(c2)Cl

InChi [?]:

InChI=1/C18H18ClNO3/c1-13(21)14-7-9-17(10-8-14)23-11-3-6-18(22)20-16-5-2-4-15(19)12-16/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,19,12,20,18,13,5,9,6,8,11,22,2,4,21,17,7,14,23,16,3,15,10/E:(7,8)(9,10)/rA:23nCCOCCCCCCOCCCCONCCCCCCCl/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClNO₃
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.45217
Area:	569.907
Solvation:	-4.79551
Coulombic:	-35.1319

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	331.793
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.65
LogP (Chemaxon):	3.14

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