ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6628708

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6628708

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H20Cl2N2O4/c1-29-22-12-17(4-11-21(22)31-14-16-2-5-18(24)6-3-16)13-26-27-23(28)15-30-20-9-7-19(25)8-10-20/h2-13H,14-15H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,12,16,6,13,15,27,29,26,30,7,4,18,10,23,11,5,14,28,25,8,3,21,17,31,19,20,22,2,24,9/E:(2,3)(5,6)(7,8)(9,10)/rA:31nCOCCCCCCOCCCCCCCClCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀Cl₂N₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.72999
Area:	724.279
Solvation:	-9.377
Coulombic:	-41.0965

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	459.321
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.19
LogP (Chemaxon):	5.32

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