ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6445731

CCOc1cc(ccc1OCc2ccccc2Cl)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6445731

Name [?]:

2-(4-chlorophenoxy)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methyleneamino]acetamide

SMILES [?]:

CCOc1cc(ccc1OCc2ccccc2Cl)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H22Cl2N2O4/c1-2-30-23-13-17(7-12-22(23)32-15-18-5-3-4-6-21(18)26)14-27-28-24(29)16-31-20-10-8-19(25)9-11-20/h3-14H,2,15-16H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,14,15,13,16,7,28,30,27,31,8,5,19,11,24,6,12,29,26,17,9,4,22,32,18,20,21,23,3,25,10/E:(8,9)(10,11)/rA:32nCCOCCCCCCOCCCCCCCClCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂Cl₂N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.8898
Area:	739.554
Solvation:	-8.59904
Coulombic:	-42.1301

Bond Count [?]

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

Chemical Properties

Molecular Weight:	473.348
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.61
LogP (Chemaxon):	5.67

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