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Chemical ID: 3967141

CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

Chemical ID:

3967141

Name [?]:

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

SMILES [?]:

CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl

InChi [?]:

InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,11,15,12,14,30,26,25,5,9,6,8,33,17,19,23,28,2,32,10,13,18,29,34,21,36,35,27,24,4,7,3,16,20,22/E:(3,4)(5,6)(10,11)(12,13)/rA:36cCCONCCNCCCCCCCCOCCCOCOCNCCNCCCCCCCClCl/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;s19;s20;s18s21;s21;s23;s24;d25;s26;s24d27;s21;s29;d30;s31;d32;d29s33;s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈Cl₂N₄O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	11.2431
Area:	739.432
Solvation:	-7.24268
Coulombic:	-57.9409

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	531.43
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.96
LogP (Chemaxon):	4.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value