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Chemical ID: 4407072

Chemical ID:

4407072

Name [?]:

N-(4-bromo-2,6-dimethyl-phenyl)-2-(3,5-dimethylphenoxy)-acetamide

SMILES [?]:

Cc1cc(cc(c1)OCC(=O)Nc2c(cc(cc2C)Br)C)C

InChi [?]:

InChI=1/C18H20BrNO2/c1-11-5-12(2)7-16(6-11)22-10-17(21)20-18-13(3)8-15(19)9-14(18)4/h5-9H,10H2,1-4H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,19,21,3,7,5,17,15,9,2,4,18,14,16,6,10,13,20,12,11,8/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/rA:22nCCCCCCCOCCONCCCCCCCBrCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀BrNO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.40297
Area:	532.264
Solvation:	-3.90362
Coulombic:	-28.4256

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	362.261
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.8
LogP (Chemaxon):	4.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value