ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7468119

CC1=CCC(CC1=NNC(=O)COc2ccc(cc2Br)C(C)(C)C)C(=C)C

Chemical ID:

7468119

Name [?]:

2-(2-bromo-4-tert-butyl-phenoxy)-N-[(5-isopropenyl-2-methyl-1-cyclohex-2-enylidene)amino]acetamide

SMILES [?]:

CC1=CCC(CC1=NNC(=O)COc2ccc(cc2Br)C(C)(C)C)C(=C)C

InChi [?]:

InChI=1/C22H29BrN2O2/c1-14(2)16-8-7-15(3)19(11-16)24-25-21(26)13-27-20-10-9-17(12-18(20)23)22(4,5)6/h7,9-10,12,16H,1,8,11,13H2,2-6H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:26,27,1,22,23,24,3,4,16,15,6,18,12,25,2,5,17,19,7,14,10,21,20,8,9,11,13/E:(4,5,6)/rA:27cCCCCCCCNNCOCOCCCCCCBrCCCCCCC/rB:s1;d2;s3;s4;s5;s2s6;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s21;s21;s21;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉BrN₂O₂
All Atoms:	56
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6801
Area:	637.824
Solvation:	-5.26549
Coulombic:	-28.1774

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	433.382
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.26
LogP (Chemaxon):	6.26

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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