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Chemical ID: 7467962

CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OCc3ccccc3

Chemical ID:

7467962

Name [?]:

N-[(4-benzyloxyphenyl)methyleneamino]-2-(2-bromo-4-tert-butyl-phenoxy)-acetamide

SMILES [?]:

CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C26H27BrN2O3/c1-26(2,3)21-11-14-24(23(27)15-21)32-18-25(30)29-28-16-19-9-12-22(13-10-19)31-17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,3,4,30,29,31,28,32,20,24,6,21,23,7,10,18,26,13,19,27,5,22,9,8,14,2,11,17,16,15,25,12/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:32nCCCCCCCCCCBrOCCONNCCCCCCCOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇BrN₂O₃
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9848
Area:	736.154
Solvation:	-7.41904
Coulombic:	-35.6361

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.408
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.92
LogP (Chemaxon):	6.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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