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Chemical ID: 7468048

CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2c3ccccc3ccc2O

Chemical ID:

7468048

Name [?]:

2-(2-bromo-4-tert-butyl-phenoxy)-N-[(2-hydroxy-1-naphthyl)methyleneamino]acetamide

SMILES [?]:

CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2c3ccccc3ccc2O

InChi [?]:

InChI=1/C23H23BrN2O3/c1-23(2,3)16-9-11-21(19(24)12-16)29-14-22(28)26-25-13-18-17-7-5-4-6-15(17)8-10-20(18)27/h4-13,27H,14H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,3,4,23,22,24,21,26,6,27,7,10,18,13,25,5,20,19,9,28,8,14,2,11,17,16,29,15,12/E:(1,2,3)/rA:29nCCCCCCCCCCBrOCCONNCCCCCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;d19s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃BrN₂O₃
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.90816
Area:	645.544
Solvation:	-7.23044
Coulombic:	-42.3888

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	455.344
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	7.15
LogP (Chemaxon):	6.15

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

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

Chemical Mix	Source	External ID	Descriptor	Value