ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5565144

Chemical ID:

5565144

Name [?]:

4-(4-acetylphenoxy)-N-(4-chloro-2-fluoro-phenyl)-butanamide

SMILES [?]:

CC(=O)c1ccc(cc1)OCCCC(=O)Nc2ccc(cc2F)Cl

InChi [?]:

InChI=1/C18H17ClFNO3/c1-12(22)13-4-7-15(8-5-13)24-10-2-3-18(23)21-17-9-6-14(19)11-16(17)20/h4-9,11H,2-3,10H2,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,12,13,5,9,19,6,8,18,11,21,2,4,20,7,22,17,14,24,23,16,3,15,10/E:(4,5)(7,8)/rA:24nCCOCCCCCCOCCCCONCCCCCCFCl/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClFNO₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16704
Area:	573.397
Solvation:	-5.16789
Coulombic:	-38.9094

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	349.784
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.81
LogP (Chemaxon):	2.62

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