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Chemical ID: 4333459

COc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F

Chemical ID:

4333459

Name [?]:

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenoxy)-ethanone

SMILES [?]:

COc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C20H21FN2O4/c1-26-17-6-8-18(9-7-17)27-14-19(24)22-10-12-23(13-11-22)20(25)15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,26,23,25,4,8,5,7,14,18,15,17,10,21,24,3,6,11,19,27,13,16,12,20,2,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCOCCONCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁FN₂O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.3882
Area:	582.257
Solvation:	-7.16823
Coulombic:	-51.1254

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	372.39
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.48
LogP (Chemaxon):	1.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value