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Chemical ID: 5508420

Cc1cc(c(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl)C

Chemical ID:

5508420

Name [?]:

[4-[[2-(2-bromo-4,6-dimethyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

Cc1cc(c(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl)C

InChi [?]:

InChI=1/C24H20BrClN2O4/c1-15-11-16(2)23(20(25)12-15)31-14-22(29)28-27-13-17-7-9-18(10-8-17)32-24(30)19-5-3-4-6-21(19)26/h3-13H,14H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,27,28,26,29,17,21,18,20,3,7,15,10,2,4,16,19,25,6,30,11,5,23,8,31,14,13,12,24,9,22/E:(7,8)(9,10)/rA:32nCCCCCCCBrOCCONNCCCCCCCOCOCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀BrClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7899
Area:	714.412
Solvation:	-6.07037
Coulombic:	-47.1981

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.783
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.26
LogP (Chemaxon):	6.49

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