ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5604184

COc1cccc(c1)C=NNC(=O)COc2ccc(cc2)OCc3ccccc3

Chemical ID:

5604184

Name [?]:

2-(4-benzyloxyphenoxy)-N-[(3-methoxyphenyl)methyleneamino]acetamide

SMILES [?]:

COc1cccc(c1)C=NNC(=O)COc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C23H22N2O4/c1-27-22-9-5-8-19(14-22)15-24-25-23(26)17-29-21-12-10-20(11-13-21)28-16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,5,25,29,6,4,18,20,17,21,8,9,23,14,24,7,19,16,3,12,10,11,13,2,22,15/E:(3,4)(6,7)(10,11)(12,13)/rA:29nCOCCCCCCCNNCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.14242
Area:	655.961
Solvation:	-8.25661
Coulombic:	-41.3923

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	390.432
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.22
LogP (Chemaxon):	4.29

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