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Chemical ID: 6490365

CCCCOc1ccc(cc1)C=NNC(=O)COc2cc(c(cc2C(C)C)Br)C

Chemical ID:

6490365

Name [?]:

2-(4-bromo-2-isopropyl-5-methyl-phenoxy)-N-[(4-butoxyphenyl)methyleneamino]acetamide

SMILES [?]:

CCCCOc1ccc(cc1)C=NNC(=O)COc2cc(c(cc2C(C)C)Br)C

InChi [?]:

InChI=1/C23H29BrN2O3/c1-5-6-11-28-19-9-7-18(8-10-19)14-25-26-23(27)15-29-22-12-17(4)21(24)13-20(22)16(2)3/h7-10,12-14,16H,5-6,11,15H2,1-4H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,26,27,29,2,3,8,10,7,11,4,20,23,12,17,25,21,9,6,24,22,19,15,28,13,14,16,5,18/E:(2,3)(7,8)(9,10)/rA:29nCCCCOCCCCCCCNNCOCOCCCCCCCCCBrC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s25;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉BrN₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9797
Area:	698.153
Solvation:	-6.47409
Coulombic:	-34.4394

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	461.392
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.16
LogP (Chemaxon):	6.42

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

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

Chemical Mix	Source	External ID	Descriptor	Value