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Chemical ID: 6446975

CCOc1cc(cc(c1OCc2ccc(cc2)Cl)Br)CNc3ccc(c(c3)Cl)C

Chemical ID:

6446975

Name [?]:

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methyl]-3-chloro-4-methyl-aniline

SMILES [?]:

CCOc1cc(cc(c1OCc2ccc(cc2)Cl)Br)CNc3ccc(c(c3)Cl)C

InChi [?]:

InChI=1/C23H22BrCl2NO2/c1-3-28-22-11-17(13-27-19-9-4-15(2)21(26)12-19)10-20(24)23(22)29-14-16-5-7-18(25)8-6-16/h4-12,27H,3,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,24,13,17,14,16,23,7,5,27,20,11,25,12,6,15,22,8,26,4,9,19,18,28,21,3,10/E:(5,6)(7,8)/rA:29nCCOCCCCCCOCCCCCCCClBrCNCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s8;s6;s20;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂BrCl₂NO₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3898
Area:	696.972
Solvation:	-4.03445
Coulombic:	-30.7175

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.236
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.34
LogP (Chemaxon):	7.31

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