ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6929604

COc1ccc(cc1OCc2ccc(cc2Cl)Cl)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6929604

Name [?]:

2-(4-chlorophenoxy)-N-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxy-phenyl]methyleneamino]acetamide

SMILES [?]:

COc1ccc(cc1OCc2ccc(cc2Cl)Cl)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H19Cl3N2O4/c1-30-21-9-2-15(10-22(21)32-13-16-3-4-18(25)11-20(16)26)12-27-28-23(29)14-31-19-7-5-17(24)6-8-19/h2-12H,13-14H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,5,12,13,28,30,27,31,4,7,15,19,10,24,6,11,29,14,26,16,3,8,22,32,18,17,20,21,23,2,25,9/E:(5,6)(7,8)/rA:32nCOCCCCCCOCCCCCCCClClCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉Cl₃N₂O₄
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4293
Area:	763.85
Solvation:	-8.66696
Coulombic:	-41.8952

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.766
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.81
LogP (Chemaxon):	5.84

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