ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6965480

Cc1cc(ccc1OCC(=O)NN=Cc2ccccc2OCc3ccccc3)Cl

Chemical ID:

6965480

Name [?]:

N-[(2-benzyloxyphenyl)methyleneamino]-2-(4-chloro-2-methyl-phenoxy)-acetamide

SMILES [?]:

Cc1cc(ccc1OCC(=O)NN=Cc2ccccc2OCc3ccccc3)Cl

InChi [?]:

InChI=1/C23H21ClN2O3/c1-17-13-20(24)11-12-21(17)29-16-23(27)26-25-14-19-9-5-6-10-22(19)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,17,18,24,28,16,19,5,6,3,14,22,9,2,23,15,4,7,20,10,29,13,12,11,21,8/E:(3,4)(7,8)/rA:29nCCCCCCCOCCONNCCCCCCCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁ClN₂O₃
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.75148
Area:	643.222
Solvation:	-8.32907
Coulombic:	-33.3416

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.877
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.15
LogP (Chemaxon):	5.53

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